4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H32BrFN6O5 — CID 126679908

IUPAC4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C22H32BrFN6O5/c1-12(2)18(30-19(33)13-5-7-14(23)8-6-13)21(35)29-16(11-31)20(34)28-15(17(32)10-24)4-3-9-27-22(25)26/h5-8,12,15-16,18,31H,3-4,9-11H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H4,25,26,27)/t15-,16-,18-/m0/s1
InChIKeyKFOKORMLEPCOES-BQFCYCMXSA-N
MW559.44 g/mol
LogP-0.24
Rot. Bonds14

About 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 126679908) has the molecular formula C22H32BrFN6O5 and a molecular weight of 559.44 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID126679908
Molecular FormulaC22H32BrFN6O5
Molecular Weight559.44 g/mol
Exact Mass558.16
IUPAC Name4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C22H32BrFN6O5/c1-12(2)18(30-19(33)13-5-7-14(23)8-6-13)21(35)29-16(11-31)20(34)28-15(17(32)10-24)4-3-9-27-22(25)26/h5-8,12,15-16,18,31H,3-4,9-11H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H4,25,26,27)/t15-,16-,18-/m0/s1
InChIKeyKFOKORMLEPCOES-BQFCYCMXSA-N
XLogP-0.24
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
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'}

Analyze 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide with MolForge

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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)-Val-Pip-Arg-CH2F
CID 126679905
Bz(4-Br)-Chg-Pro-Arg-CH2F
CID 126679906
Bz(2-Br)-Val-Pro-Arg-CH2F
CID 126679910
Bz(3-Br)-Val-Pro-Arg-CH2F
CID 126679914
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
H-Phe-Gly-Gly-Phe(4-Br)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 11115933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 126679908) is 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KFOKORMLEPCOES-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H32BrFN6O5/c1-12(2)18(30-19(33)13-5-7-14(23)8-6-13)21(35)29-16(11-31)20(34)28-15(17(32)10-24)4-3-9-27-22(25)26/h5-8,12,15-16,18,31H,3-4,9-11H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H4,25,26,27)/t15-,16-,18-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 559.44 g/mol, XLogP of -0.24, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 126679908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).