(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C25H38F2N6O3 — CID 174367420

IUPAC(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCCC(F)(F)C(=O)C(CCCN=C(N)N)N(C(=O)[C@@H]1CCCN1)C(=O)[C@@H](Cc1ccccc1)NC
InChIInChI=1S/C25H38F2N6O3/c1-3-13-25(26,27)21(34)20(12-8-15-32-24(28)29)33(22(35)18-11-7-14-31-18)23(36)19(30-2)16-17-9-5-4-6-10-17/h4-6,9-10,18-20,30-31H,3,7-8,11-16H2,1-2H3,(H4,28,29,32)/t18-,19+,20?/m0/s1
InChIKeyKHHCQWOPDJLSLX-ABZYKWASSA-N
MW508.61 g/mol
LogP1.35
Rot. Bonds14

About (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 174367420) has the molecular formula C25H38F2N6O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID174367420
Molecular FormulaC25H38F2N6O3
Molecular Weight508.61 g/mol
Exact Mass508.30
IUPAC Name(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCCCC(F)(F)C(=O)C(CCCN=C(N)N)N(C(=O)[C@@H]1CCCN1)C(=O)[C@@H](Cc1ccccc1)NC
InChIInChI=1S/C25H38F2N6O3/c1-3-13-25(26,27)21(34)20(12-8-15-32-24(28)29)33(22(35)18-11-7-14-31-18)23(36)19(30-2)16-17-9-5-4-6-10-17/h4-6,9-10,18-20,30-31H,3,7-8,11-16H2,1-2H3,(H4,28,29,32)/t18-,19+,20?/m0/s1
InChIKeyKHHCQWOPDJLSLX-ABZYKWASSA-N
XLogP1.35
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 174367420) is (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CCCC(F)(F)C(=O)C(CCCN=C(N)N)N(C(=O)[C@@H]1CCCN1)C(=O)[C@@H](Cc1ccccc1)NC.
What is the InChIKey of (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KHHCQWOPDJLSLX-ABZYKWASSA-N. The full InChI is InChI=1S/C25H38F2N6O3/c1-3-13-25(26,27)21(34)20(12-8-15-32-24(28)29)33(22(35)18-11-7-14-31-18)23(36)19(30-2)16-17-9-5-4-6-10-17/h4-6,9-10,18-20,30-31H,3,7-8,11-16H2,1-2H3,(H4,28,29,32)/t18-,19+,20?/m0/s1.
What are the key properties of (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 1.35, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(diaminomethylideneamino)-6,6-difluoro-5-oxononan-4-yl]-N-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174367420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).