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

C25H36BrFN6O5 — CID 126680468

IUPAC4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF
InChIInChI=1S/C25H36BrFN6O5/c26-17-10-8-16(9-11-17)22(36)33-21(15-5-2-1-3-6-15)24(38)32-19(14-34)23(37)31-18(20(35)13-27)7-4-12-30-25(28)29/h8-11,15,18-19,21,34H,1-7,12-14H2,(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t18-,19-,21-/m0/s1
InChIKeyZWILCGHRFKXGKJ-ZJOUEHCJSA-N
MW599.50 g/mol
LogP0.68
Rot. Bonds14

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

4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 126680468) has the molecular formula C25H36BrFN6O5 and a molecular weight of 599.50 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID126680468
Molecular FormulaC25H36BrFN6O5
Molecular Weight599.50 g/mol
Exact Mass598.19
IUPAC Name4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF
InChIInChI=1S/C25H36BrFN6O5/c26-17-10-8-16(9-11-17)22(36)33-21(15-5-2-1-3-6-15)24(38)32-19(14-34)23(37)31-18(20(35)13-27)7-4-12-30-25(28)29/h8-11,15,18-19,21,34H,1-7,12-14H2,(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t18-,19-,21-/m0/s1
InChIKeyZWILCGHRFKXGKJ-ZJOUEHCJSA-N
XLogP0.68
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.50
LogP ≤ 50.68
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-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]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
4'-Bromo-N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]biphenyl-4-Carboxamide
CID 59697583
BzLGlyGGFTGARKSARK-NH2
CID 53323365
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(4-Br)-Val-Ser-Arg-CH2F
CID 126679908
Bz(4-Br)-Chg-Hyp-Arg-CH2F
CID 126680464
Bz(4-Br)-Val-Hyp-Arg-CH2F
CID 126680466
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-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide (CID 126680468) is 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide is NC(N)=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C1CCCCC1)C(=O)CF.
What is the InChIKey of 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is ZWILCGHRFKXGKJ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H36BrFN6O5/c26-17-10-8-16(9-11-17)22(36)33-21(15-5-2-1-3-6-15)24(38)32-19(14-34)23(37)31-18(20(35)13-27)7-4-12-30-25(28)29/h8-11,15,18-19,21,34H,1-7,12-14H2,(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t18-,19-,21-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide?
4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 599.50 g/mol, XLogP of 0.68, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 126680468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).