2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid

C28H32FN5O4 — CID 122460543

IUPAC2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(N(C=O)[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C28H32FN5O4/c29-22-7-5-21(6-8-22)24-16-25(24)31-11-1-2-26(34(19-35)23-9-3-20(17-30)4-10-23)28(38)33-14-12-32(13-15-33)18-27(36)37/h3-10,19,24-26,31H,1-2,11-16,18H2,(H,36,37)/t24-,25+,26-/m0/s1
InChIKeyUTSBCLGDLODRPD-NXCFDTQHSA-N
MW521.59 g/mol
LogP2.18
Rot. Bonds12

About 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid (PubChem CID 122460543) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid
PubChem CID122460543
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(N(C=O)[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C28H32FN5O4/c29-22-7-5-21(6-8-22)24-16-25(24)31-11-1-2-26(34(19-35)23-9-3-20(17-30)4-10-23)28(38)33-14-12-32(13-15-33)18-27(36)37/h3-10,19,24-26,31H,1-2,11-16,18H2,(H,36,37)/t24-,25+,26-/m0/s1
InChIKeyUTSBCLGDLODRPD-NXCFDTQHSA-N
XLogP2.18
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid (CID 122460543) is 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid is N#Cc1ccc(N(C=O)[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid?
The InChIKey is UTSBCLGDLODRPD-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H32FN5O4/c29-22-7-5-21(6-8-22)24-16-25(24)31-11-1-2-26(34(19-35)23-9-3-20(17-30)4-10-23)28(38)33-14-12-32(13-15-33)18-27(36)37/h3-10,19,24-26,31H,1-2,11-16,18H2,(H,36,37)/t24-,25+,26-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid?
2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid has a molecular weight of 521.59 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 122460543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).