benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate

C36H43N3O6 — CID 10746340

IUPACbenzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(CC(=O)OCc3ccccc3)cc2)c2ccccc2)CC1
InChIInChI=1S/C36H43N3O6/c1-36(2,3)45-35(43)37-23-26-14-18-29(19-15-26)33(41)39-32(28-12-8-5-9-13-28)34(42)38-30-20-16-25(17-21-30)22-31(40)44-24-27-10-6-4-7-11-27/h4-13,16-17,20-21,26,29,32H,14-15,18-19,22-24H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)/t26?,29?,32-/m0/s1
InChIKeyWTPSZRPMZFTKRN-AXSBVJMCSA-N
MW613.76 g/mol
LogP6.10
Rot. Bonds11

About benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate

benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate (PubChem CID 10746340) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
PubChem CID10746340
Molecular FormulaC36H43N3O6
Molecular Weight613.76 g/mol
Exact Mass613.32
IUPAC Namebenzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(CC(=O)OCc3ccccc3)cc2)c2ccccc2)CC1
InChIInChI=1S/C36H43N3O6/c1-36(2,3)45-35(43)37-23-26-14-18-29(19-15-26)33(41)39-32(28-12-8-5-9-13-28)34(42)38-30-20-16-25(17-21-30)22-31(40)44-24-27-10-6-4-7-11-27/h4-13,16-17,20-21,26,29,32H,14-15,18-19,22-24H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)/t26?,29?,32-/m0/s1
InChIKeyWTPSZRPMZFTKRN-AXSBVJMCSA-N
XLogP6.10
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
CID 10628744
benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
CID 10722467
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 10768699
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873
benzyl N-[[4-(phenylcarbamoyl)cyclohexyl]methyl]carbamate
CID 69455097
(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
CID 10605311
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 10581107
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate (CID 10746340) is benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(CC(=O)OCc3ccccc3)cc2)c2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate?
The InChIKey is WTPSZRPMZFTKRN-AXSBVJMCSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-36(2,3)45-35(43)37-23-26-14-18-29(19-15-26)33(41)39-32(28-12-8-5-9-13-28)34(42)38-30-20-16-25(17-21-30)22-31(40)44-24-27-10-6-4-7-11-27/h4-13,16-17,20-21,26,29,32H,14-15,18-19,22-24H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)/t26?,29?,32-/m0/s1.
What are the key properties of benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate?
benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate has a molecular weight of 613.76 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate is sourced from PubChem (CID 10746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).