2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid

C27H32N4O7S — CID 23438976

IUPAC2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid
SMILESCC(=O)SC(C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(=O)O)CCCC1)C(C)C
InChIInChI=1S/C27H32N4O7S/c1-16(2)23(39-17(3)32)24(33)30-27(11-4-5-12-27)26(36)29-22(25(34)35)13-18-9-10-21(28-15-18)19-7-6-8-20(14-19)31(37)38/h6-10,14-16,22-23H,4-5,11-13H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)
InChIKeyYPRXSNSHJZXHHM-UHFFFAOYSA-N
MW556.64 g/mol
LogP3.50
Rot. Bonds11

About 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid

2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid (PubChem CID 23438976) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid
PubChem CID23438976
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid
SMILESCC(=O)SC(C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(=O)O)CCCC1)C(C)C
InChIInChI=1S/C27H32N4O7S/c1-16(2)23(39-17(3)32)24(33)30-27(11-4-5-12-27)26(36)29-22(25(34)35)13-18-9-10-21(28-15-18)19-7-6-8-20(14-19)31(37)38/h6-10,14-16,22-23H,4-5,11-13H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)
InChIKeyYPRXSNSHJZXHHM-UHFFFAOYSA-N
XLogP3.50
TPSA168.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10790304
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid
CID 23438963
2-[[1-[(3-methyl-2-sulfanylpentanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-thiophen-3-yl-3-pyridinyl)propanoic acid
CID 23438979
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902878
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
[6-(3-nitrophenyl)-3-pyridinyl]methanol
CID 24729921
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
(2S)-2-(isoquinoline-3-carbonylamino)-3-[4-(3-nitrophenyl)phenyl]propanoic acid
CID 58718090
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
S-[(2S)-1-[[1-[[2-hydroxy-3-(4-methoxyphenyl)propyl]carbamoyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl] ethanethioate
CID 87238651

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid (CID 23438976) is 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid is CC(=O)SC(C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccc([N+](=O)[O-])c3)nc2)C(=O)O)CCCC1)C(C)C.
What is the InChIKey of 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid?
The InChIKey is YPRXSNSHJZXHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-16(2)23(39-17(3)32)24(33)30-27(11-4-5-12-27)26(36)29-22(25(34)35)13-18-9-10-21(28-15-18)19-7-6-8-20(14-19)31(37)38/h6-10,14-16,22-23H,4-5,11-13H2,1-3H3,(H,29,36)(H,30,33)(H,34,35).
What are the key properties of 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid?
2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid has a molecular weight of 556.64 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-acetylsulfanyl-3-methylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-[6-(3-nitrophenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 23438976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).