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

C28H40BrFN6O4 — CID 126678449

IUPAC(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1)C(=O)CF
InChIInChI=1S/C28H40BrFN6O4/c29-20-12-10-19(11-13-20)25(38)35-22(16-18-6-2-1-3-7-18)27(40)36-15-5-9-23(36)26(39)34-21(24(37)17-30)8-4-14-33-28(31)32/h10-13,18,21-23H,1-9,14-17H2,(H,34,39)(H,35,38)(H4,31,32,33)/t21-,22-,23-/m0/s1
InChIKeyZVRLDZPHDRLSHQ-VABKMULXSA-N
MW623.57 g/mol
LogP2.59
Rot. Bonds13

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

(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126678449) has the molecular formula C28H40BrFN6O4 and a molecular weight of 623.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID126678449
Molecular FormulaC28H40BrFN6O4
Molecular Weight623.57 g/mol
Exact Mass622.23
IUPAC Name(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1)C(=O)CF
InChIInChI=1S/C28H40BrFN6O4/c29-20-12-10-19(11-13-20)25(38)35-22(16-18-6-2-1-3-7-18)27(40)36-15-5-9-23(36)26(39)34-21(24(37)17-30)8-4-14-33-28(31)32/h10-13,18,21-23H,1-9,14-17H2,(H,34,39)(H,35,38)(H4,31,32,33)/t21-,22-,23-/m0/s1
InChIKeyZVRLDZPHDRLSHQ-VABKMULXSA-N
XLogP2.59
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.57
LogP ≤ 52.59
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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Related Compounds

(S)-1-((4-Bromobenzoyl)-L-valyl)-N-((S)-1-fluoro-6-guanidino-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 126679902
(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-Br)-Val-Aze-Arg-CH2F
CID 126678536
(4S)-3-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1,3-oxazolidine-4-carboxamide
CID 126679424
(3S)-4-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]morpholine-3-carboxamide
CID 126679640
Bz(4-CF3)-Val-Pro-Arg-CH2F
CID 126679674
Bz(4-Br)-Val-Pip-Arg-CH2F
CID 126679905
Bz(4-Br)-Chg-Pro-Arg-CH2F
CID 126679906
Bz(4-Br)-Val-Ser-Arg-CH2F
CID 126679908
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-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 126678449) is (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1)C(=O)CF.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZVRLDZPHDRLSHQ-VABKMULXSA-N. The full InChI is InChI=1S/C28H40BrFN6O4/c29-20-12-10-19(11-13-20)25(38)35-22(16-18-6-2-1-3-7-18)27(40)36-15-5-9-23(36)26(39)34-21(24(37)17-30)8-4-14-33-28(31)32/h10-13,18,21-23H,1-9,14-17H2,(H,34,39)(H,35,38)(H4,31,32,33)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-cyclohexylpropanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126678449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).