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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₂₉H₃₆N₆O₆S

Molecular Weight

596.7 g/mol

InChI Key

RGYLYUZOGHTBRF-YARHKQPVSA-N

1 2D Structure

Tetragastrin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22?,23-,24-/m0/s1

2.1.3 InChI Key

RGYLYUZOGHTBRF-YARHKQPVSA-N

2.1.4 Canonical SMILES

CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N

2.1.5 Isomeric SMILES

CSCCC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N

2.2 Create Date

2014-03-02

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆N₆O₆S
Molecular Weight	596.7 g/mol
XLogP3	-2.1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Exact Mass	596.24170406 g/mol
Monoisotopic Mass	596.24170406 g/mol
Topological Polar Surface Area	235 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	948
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1