(2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C27H31N7O9S — CID 135997706

About (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 135997706) has the molecular formula C27H31N7O9S and a molecular weight of 629.65 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 135997706
• Molecular Formula: C27H31N7O9S
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.19
• IUPAC Name: (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: C#CCN(CCc1cn(C)c2nc(N)[nH]c(=O)c12)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)s1
• InChI: InChI=1S/C27H31N7O9S/c1-3-11-34(12-10-14-13-33(2)22-21(14)24(39)32-27(28)31-22)19-8-6-17(44-19)23(38)30-16(26(42)43)4-7-18(35)29-15(25(40)41)5-9-20(36)37/h1,6,8,13,15-16H,4-5,7,9-12H2,2H3,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H3,28,31,32,39)/t15-,16-/m0/s1
• InChIKey: CZGMKHYQPQOEOA-HOTGVXAUSA-N
• XLogP: -0.01
• TPSA: 250.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 135997706) is (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is C#CCN(CCc1cn(C)c2nc(N)[nH]c(=O)c12)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)s1.

What is the InChIKey of (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is CZGMKHYQPQOEOA-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H31N7O9S/c1-3-11-34(12-10-14-13-33(2)22-21(14)24(39)32-27(28)31-22)19-8-6-17(44-19)23(38)30-16(26(42)43)4-7-18(35)29-15(25(40)41)5-9-20(36)37/h1,6,8,13,15-16H,4-5,7,9-12H2,2H3,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H3,28,31,32,39)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

(2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 629.65 g/mol, XLogP of -0.01, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-[[5-[2-(2-amino-7-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-prop-2-ynylamino]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 135997706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).