(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C25H34FN7O4 — CID 126678603

IUPAC(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C25H34FN7O4/c1-15(2)21(32-22(35)17-9-7-16(14-27)8-10-17)24(37)33-12-4-6-19(33)23(36)31-18(20(34)13-26)5-3-11-30-25(28)29/h7-10,15,18-19,21H,3-6,11-13H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1
InChIKeyBVMZXZRERIJSGE-ZJOUEHCJSA-N
MW515.59 g/mol
LogP0.38
Rot. Bonds12

About (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126678603) has the molecular formula C25H34FN7O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID126678603
Molecular FormulaC25H34FN7O4
Molecular Weight515.59 g/mol
Exact Mass515.27
IUPAC Name(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C25H34FN7O4/c1-15(2)21(32-22(35)17-9-7-16(14-27)8-10-17)24(37)33-12-4-6-19(33)23(36)31-18(20(34)13-26)5-3-11-30-25(28)29/h7-10,15,18-19,21H,3-6,11-13H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1
InChIKeyBVMZXZRERIJSGE-ZJOUEHCJSA-N
XLogP0.38
TPSA183.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 50.38
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'}

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Related Compounds

(S)-1-((4-Bromobenzoyl)-L-valyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 126679902
US10414797, Example 16
CID 135370401
(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73354820
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-N-isobutylbenzamide
CID 44560138
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-N-(4-cyanobenzyl)benzamide
CID 44560139
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]benzamide
CID 44560254
(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 126678437
Bz(4-CF3)-Val-Pro-Arg-CH2F
CID 126679674
Bz(4-Cl)-Val-Pro-Arg-CH2F
CID 126679675
Bz(2-Br)-Val-Pro-Arg-CH2F
CID 126679910
Bz(3-Br)-Val-Pro-Arg-CH2F
CID 126679914
Bz-Val-Pro-Arg-CH2F
CID 126679917

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 126678603) is (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-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-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(C#N)cc1)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-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is BVMZXZRERIJSGE-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H34FN7O4/c1-15(2)21(32-22(35)17-9-7-16(14-27)8-10-17)24(37)33-12-4-6-19(33)23(36)31-18(20(34)13-26)5-3-11-30-25(28)29/h7-10,15,18-19,21H,3-6,11-13H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 0.38, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126678603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).