benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C40H42N2O4 — CID 126340018

IUPACbenzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1
InChIInChI=1S/C40H42N2O4/c43-38(41-35-15-13-34(14-16-35)40-23-31-19-32(24-40)21-33(20-31)25-40)37(42-39(44)46-27-30-9-5-2-6-10-30)22-28-11-17-36(18-12-28)45-26-29-7-3-1-4-8-29/h1-18,31-33,37H,19-27H2,(H,41,43)(H,42,44)/t31?,32?,33?,37-,40?/m0/s1
InChIKeyDWOAQSZMCSMUGD-VHAHERFASA-N
MW614.79 g/mol
LogP8.21
Rot. Bonds11

About benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 126340018) has the molecular formula C40H42N2O4 and a molecular weight of 614.79 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID126340018
Molecular FormulaC40H42N2O4
Molecular Weight614.79 g/mol
Exact Mass614.31
IUPAC Namebenzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1
InChIInChI=1S/C40H42N2O4/c43-38(41-35-15-13-34(14-16-35)40-23-31-19-32(24-40)21-33(20-31)25-40)37(42-39(44)46-27-30-9-5-2-6-10-30)22-28-11-17-36(18-12-28)45-26-29-7-3-1-4-8-29/h1-18,31-33,37H,19-27H2,(H,41,43)(H,42,44)/t31?,32?,33?,37-,40?/m0/s1
InChIKeyDWOAQSZMCSMUGD-VHAHERFASA-N
XLogP8.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate
CID 4664528
benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126008384
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
CID 142760052
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163520271
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126010649
benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 7073166

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 126340018) is benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is DWOAQSZMCSMUGD-VHAHERFASA-N. The full InChI is InChI=1S/C40H42N2O4/c43-38(41-35-15-13-34(14-16-35)40-23-31-19-32(24-40)21-33(20-31)25-40)37(42-39(44)46-27-30-9-5-2-6-10-30)22-28-11-17-36(18-12-28)45-26-29-7-3-1-4-8-29/h1-18,31-33,37H,19-27H2,(H,41,43)(H,42,44)/t31?,32?,33?,37-,40?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 614.79 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 126340018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).