(2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide

C27H38BrFN6O5 — CID 135315295

IUPAC(2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF
InChIInChI=1S/C27H38BrFN6O5/c28-18-10-8-17(9-11-18)24(38)34-23(16-5-2-1-3-6-16)26(40)35-15-19(36)13-21(35)25(39)33-20(22(37)14-29)7-4-12-32-27(30)31/h8-11,16,19-21,23,36H,1-7,12-15H2,(H,33,39)(H,34,38)(H4,30,31,32)/t19-,20?,21+,23?/m1/s1
InChIKeySEXKBOMUHGLYNV-XPRKNAHVSA-N
MW625.54 g/mol
LogP1.17
Rot. Bonds12

About (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 135315295) has the molecular formula C27H38BrFN6O5 and a molecular weight of 625.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID135315295
Molecular FormulaC27H38BrFN6O5
Molecular Weight625.54 g/mol
Exact Mass624.21
IUPAC Name(2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF
InChIInChI=1S/C27H38BrFN6O5/c28-18-10-8-17(9-11-18)24(38)34-23(16-5-2-1-3-6-16)26(40)35-15-19(36)13-21(35)25(39)33-20(22(37)14-29)7-4-12-32-27(30)31/h8-11,16,19-21,23,36H,1-7,12-15H2,(H,33,39)(H,34,38)(H4,30,31,32)/t19-,20?,21+,23?/m1/s1
InChIKeySEXKBOMUHGLYNV-XPRKNAHVSA-N
XLogP1.17
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.54
LogP ≤ 51.17
H-Bond Donors ≤ 55
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,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-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,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 135315295) is (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide is NC(N)=NCCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF.
What is the InChIKey of (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is SEXKBOMUHGLYNV-XPRKNAHVSA-N. The full InChI is InChI=1S/C27H38BrFN6O5/c28-18-10-8-17(9-11-18)24(38)34-23(16-5-2-1-3-6-16)26(40)35-15-19(36)13-21(35)25(39)33-20(22(37)14-29)7-4-12-32-27(30)31/h8-11,16,19-21,23,36H,1-7,12-15H2,(H,33,39)(H,34,38)(H4,30,31,32)/t19-,20?,21+,23?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 625.54 g/mol, XLogP of 1.17, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 135315295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).