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

C23H32BrFN6O4 — CID 126678536

IUPAC(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]azetidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C23H32BrFN6O4/c1-13(2)19(30-20(33)14-5-7-15(24)8-6-14)22(35)31-11-9-17(31)21(34)29-16(18(32)12-25)4-3-10-28-23(26)27/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t16-,17-,19-/m0/s1
InChIKeyVQPATVKEPYGMKC-LNLFQRSKSA-N
MW555.45 g/mol
LogP0.88
Rot. Bonds12

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

(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]azetidine-2-carboxamide (PubChem CID 126678536) has the molecular formula C23H32BrFN6O4 and a molecular weight of 555.45 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]azetidine-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]azetidine-2-carboxamide
PubChem CID126678536
Molecular FormulaC23H32BrFN6O4
Molecular Weight555.45 g/mol
Exact Mass554.17
IUPAC Name(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]azetidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C23H32BrFN6O4/c1-13(2)19(30-20(33)14-5-7-15(24)8-6-14)22(35)31-11-9-17(31)21(34)29-16(18(32)12-25)4-3-10-28-23(26)27/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t16-,17-,19-/m0/s1
InChIKeyVQPATVKEPYGMKC-LNLFQRSKSA-N
XLogP0.88
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 50.88
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
(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)-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
Bz(4-Br)-Val-Hyp-Arg-CH2F
CID 126680466
Bz(4-Br)-Chg-Ser-Arg-CH2F
CID 126680468
4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 78108657

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]azetidine-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]azetidine-2-carboxamide (CID 126678536) is (2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]azetidine-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]azetidine-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]azetidine-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[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]azetidine-2-carboxamide?
The InChIKey is VQPATVKEPYGMKC-LNLFQRSKSA-N. The full InChI is InChI=1S/C23H32BrFN6O4/c1-13(2)19(30-20(33)14-5-7-15(24)8-6-14)22(35)31-11-9-17(31)21(34)29-16(18(32)12-25)4-3-10-28-23(26)27/h5-8,13,16-17,19H,3-4,9-12H2,1-2H3,(H,29,34)(H,30,33)(H4,26,27,28)/t16-,17-,19-/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]azetidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]azetidine-2-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 0.88, 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]azetidine-2-carboxamide is sourced from PubChem (CID 126678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).