benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate

C36H44N4O4 — CID 159773774

IUPACbenzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESC[C@H](CC(=O)[C@@H](CCc1ccccc1)NC1CCCCC1)C(=O)NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H44N4O4/c1-26(23-33(41)32(39-31-15-9-4-10-16-31)22-19-27-11-5-2-6-12-27)35(42)38-24-28-17-20-30(21-18-28)34(37)40-36(43)44-25-29-13-7-3-8-14-29/h2-3,5-8,11-14,17-18,20-21,26,31-32,39H,4,9-10,15-16,19,22-25H2,1H3,(H,38,42)(H2,37,40,43)/t26-,32-/m1/s1
InChIKeyXYVMWUZCMLBOHJ-HVIPQOSHSA-N
MW596.77 g/mol
LogP5.86
Rot. Bonds14

About benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 159773774) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID159773774
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Namebenzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESC[C@H](CC(=O)[C@@H](CCc1ccccc1)NC1CCCCC1)C(=O)NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H44N4O4/c1-26(23-33(41)32(39-31-15-9-4-10-16-31)22-19-27-11-5-2-6-12-27)35(42)38-24-28-17-20-30(21-18-28)34(37)40-36(43)44-25-29-13-7-3-8-14-29/h2-3,5-8,11-14,17-18,20-21,26,31-32,39H,4,9-10,15-16,19,22-25H2,1H3,(H,38,42)(H2,37,40,43)/t26-,32-/m1/s1
InChIKeyXYVMWUZCMLBOHJ-HVIPQOSHSA-N
XLogP5.86
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 162614039
N-benzylpropanamide;(2R)-2-(cyclohexylamino)-4-phenylbutanamide
CID 175552079
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 175136274
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl 2-[[(1R)-1-cyclohexyl-2-oxo-2-[[2-[[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]ethyl]amino]acetate
CID 11849329
lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
CID 23698505
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 10962783
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-7-phenyl-5-(1H-pyrrol-2-ylmethylamino)heptanamide
CID 148918051
benzyl 2-(cyclopentylamino)propanoate
CID 123711216

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate (CID 159773774) is benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate is C[C@H](CC(=O)[C@@H](CCc1ccccc1)NC1CCCCC1)C(=O)NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is XYVMWUZCMLBOHJ-HVIPQOSHSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-26(23-33(41)32(39-31-15-9-4-10-16-31)22-19-27-11-5-2-6-12-27)35(42)38-24-28-17-20-30(21-18-28)34(37)40-36(43)44-25-29-13-7-3-8-14-29/h2-3,5-8,11-14,17-18,20-21,26,31-32,39H,4,9-10,15-16,19,22-25H2,1H3,(H,38,42)(H2,37,40,43)/t26-,32-/m1/s1.
What are the key properties of benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 596.77 g/mol, XLogP of 5.86, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 159773774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).