benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate

C37H47N3O5 — CID 10722467

IUPACbenzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](CNc2ccc(CC(=O)OCc3ccccc3)cc2)Cc2ccccc2)CC1
InChIInChI=1S/C37H47N3O5/c1-37(2,3)45-36(43)39-24-29-14-18-31(19-15-29)35(42)40-33(22-27-10-6-4-7-11-27)25-38-32-20-16-28(17-21-32)23-34(41)44-26-30-12-8-5-9-13-30/h4-13,16-17,20-21,29,31,33,38H,14-15,18-19,22-26H2,1-3H3,(H,39,43)(H,40,42)/t29?,31?,33-/m1/s1
InChIKeyPPIDXWQJVMLGRS-QFVKBYPNSA-N
MW613.80 g/mol
LogP6.44
Rot. Bonds13

About benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate

benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate (PubChem CID 10722467) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
PubChem CID10722467
Molecular FormulaC37H47N3O5
Molecular Weight613.80 g/mol
Exact Mass613.35
IUPAC Namebenzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](CNc2ccc(CC(=O)OCc3ccccc3)cc2)Cc2ccccc2)CC1
InChIInChI=1S/C37H47N3O5/c1-37(2,3)45-36(43)39-24-29-14-18-31(19-15-29)35(42)40-33(22-27-10-6-4-7-11-27)25-38-32-20-16-28(17-21-32)23-34(41)44-26-30-12-8-5-9-13-30/h4-13,16-17,20-21,29,31,33,38H,14-15,18-19,22-26H2,1-3H3,(H,39,43)(H,40,42)/t29?,31?,33-/m1/s1
InChIKeyPPIDXWQJVMLGRS-QFVKBYPNSA-N
XLogP6.44
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
CID 10746340
benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
CID 10628744
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
2,4-dimethyl-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 144813515
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 54143989
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
CID 58351860

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate (CID 10722467) is benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](CNc2ccc(CC(=O)OCc3ccccc3)cc2)Cc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate?
The InChIKey is PPIDXWQJVMLGRS-QFVKBYPNSA-N. The full InChI is InChI=1S/C37H47N3O5/c1-37(2,3)45-36(43)39-24-29-14-18-31(19-15-29)35(42)40-33(22-27-10-6-4-7-11-27)25-38-32-20-16-28(17-21-32)23-34(41)44-26-30-12-8-5-9-13-30/h4-13,16-17,20-21,29,31,33,38H,14-15,18-19,22-26H2,1-3H3,(H,39,43)(H,40,42)/t29?,31?,33-/m1/s1.
What are the key properties of benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate?
benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate has a molecular weight of 613.80 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate is sourced from PubChem (CID 10722467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).