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

C24H41FN6O4 — CID 126679920

IUPAC(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](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-BJLQDIEVSA-N
MW496.63 g/mol
LogP0.78
Rot. Bonds12

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

(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126679920) has the molecular formula C24H41FN6O4 and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID126679920
Molecular FormulaC24H41FN6O4
Molecular Weight496.63 g/mol
Exact Mass496.32
IUPAC Name(2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](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-BJLQDIEVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 126679920) is (2S)-1-[(2S)-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-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](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-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is MOFNDZGWLOBXEC-BJLQDIEVSA-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-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-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-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126679920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).