(2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C27H29Cl2N3O4 — CID 10128662

IUPAC(2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN#CCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1
InChIKeyRBTXBEVPBKTAJE-QFIPXVFZSA-N
MW530.45 g/mol
LogP6.00
Rot. Bonds11

About (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10128662) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID10128662
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name(2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN#CCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1
InChIKeyRBTXBEVPBKTAJE-QFIPXVFZSA-N
XLogP6.00
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 10128662) is (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is N#CCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is RBTXBEVPBKTAJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 530.45 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-cyanobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10128662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).