(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C24H41FN6O4 — CID 154984654

IUPAC(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H41FN6O4/c1-15(2)20(30-21(33)16-8-4-3-5-9-16)23(35)31-13-7-11-18(31)22(34)29-17(19(32)14-25)10-6-12-28-24(26)27/h15-18,20H,3-14H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t17-,18-,20?/m0/s1
InChIKeyMOFNDZGWLOBXEC-IJXZTRCJSA-N
MW496.63 g/mol
LogP0.78
Rot. Bonds12

About (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 154984654) has the molecular formula C24H41FN6O4 and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID154984654
Molecular FormulaC24H41FN6O4
Molecular Weight496.63 g/mol
Exact Mass496.32
IUPAC Name(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C24H41FN6O4/c1-15(2)20(30-21(33)16-8-4-3-5-9-16)23(35)31-13-7-11-18(31)22(34)29-17(19(32)14-25)10-6-12-28-24(26)27/h15-18,20H,3-14H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t17-,18-,20?/m0/s1
InChIKeyMOFNDZGWLOBXEC-IJXZTRCJSA-N
XLogP0.78
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]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

Related Compounds

(2S)-1-(2-benzamido-3-methylbutanoyl)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 135315127
(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 126679954
(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 154984749
(2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide
CID 135315109
(2-chlorophenyl)methyl N-[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 135315176
(2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 155418297
(2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 155408065
(2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 154984638
(2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 154984687
(2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 155408132
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18241211
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22651966

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 154984654) is (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is MOFNDZGWLOBXEC-IJXZTRCJSA-N. The full InChI is InChI=1S/C24H41FN6O4/c1-15(2)20(30-21(33)16-8-4-3-5-9-16)23(35)31-13-7-11-18(31)22(34)29-17(19(32)14-25)10-6-12-28-24(26)27/h15-18,20H,3-14H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t17-,18-,20?/m0/s1.
What are the key properties of (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 0.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154984654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).