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

C25H36BrFN6O4 — CID 126679905

IUPAC(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C25H36BrFN6O4/c1-15(2)21(32-22(35)16-8-10-17(26)11-9-16)24(37)33-13-4-3-7-19(33)23(36)31-18(20(34)14-27)6-5-12-30-25(28)29/h8-11,15,18-19,21H,3-7,12-14H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1
InChIKeyWOASXYBZJTZADC-ZJOUEHCJSA-N
MW583.50 g/mol
LogP1.66
Rot. Bonds12

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

(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide (PubChem CID 126679905) has the molecular formula C25H36BrFN6O4 and a molecular weight of 583.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide
PubChem CID126679905
Molecular FormulaC25H36BrFN6O4
Molecular Weight583.50 g/mol
Exact Mass582.20
IUPAC Name(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C25H36BrFN6O4/c1-15(2)21(32-22(35)16-8-10-17(26)11-9-16)24(37)33-13-4-3-7-19(33)23(36)31-18(20(34)14-27)6-5-12-30-25(28)29/h8-11,15,18-19,21H,3-7,12-14H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-,21-/m0/s1
InChIKeyWOASXYBZJTZADC-ZJOUEHCJSA-N
XLogP1.66
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.50
LogP ≤ 51.66
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
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-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
Bz(4-Br)-Chg-Hyp-Arg-CH2F
CID 126680464
Bz(4-Br)-Val-Hyp-Arg-CH2F
CID 126680466
Bz(4-Br)-Chg-Ser-Arg-CH2F
CID 126680468

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide (CID 126679905) is (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
The InChIKey is WOASXYBZJTZADC-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H36BrFN6O4/c1-15(2)21(32-22(35)16-8-10-17(26)11-9-16)24(37)33-13-4-3-7-19(33)23(36)31-18(20(34)14-27)6-5-12-30-25(28)29/h8-11,15,18-19,21H,3-7,12-14H2,1-2H3,(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-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide has a molecular weight of 583.50 g/mol, XLogP of 1.66, 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-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 126679905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).