tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate

C30H43N3O5 — CID 57203325

IUPACtert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)OCc1ccccc1)N(CC1CCCCC1)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C30H43N3O5/c1-30(2,3)38-29(36)33(31-28(35)37-23-26-17-11-6-12-18-26)32(21-25-15-9-5-10-16-25)22-27(34)20-19-24-13-7-4-8-14-24/h4,6-8,11-14,17-18,25,27,34H,5,9-10,15-16,19-23H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyAYECFCZEZYKWJE-MHZLTWQESA-N
MW525.69 g/mol
LogP5.86
Rot. Bonds10

About tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate

tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 57203325) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID57203325
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)OCc1ccccc1)N(CC1CCCCC1)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C30H43N3O5/c1-30(2,3)38-29(36)33(31-28(35)37-23-26-17-11-6-12-18-26)32(21-25-15-9-5-10-16-25)22-27(34)20-19-24-13-7-4-8-14-24/h4,6-8,11-14,17-18,25,27,34H,5,9-10,15-16,19-23H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyAYECFCZEZYKWJE-MHZLTWQESA-N
XLogP5.86
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate
CID 57317800
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate
CID 70058220
tert-butyl N-methyl-N-[(1R)-2-[(3S)-oxan-3-yl]-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 97301501
benzyl N-[3-[tert-butyl-(2-hydroxy-4-phenylbutyl)carbamoyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]carbamate
CID 67572760
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
N-cyclohexylcyclohexanamine;(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 133126490
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclobutyl-2-fluoropropanoate
CID 154714090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate (CID 57203325) is tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate is CC(C)(C)OC(=O)N(NC(=O)OCc1ccccc1)N(CC1CCCCC1)C[C@@H](O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is AYECFCZEZYKWJE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H43N3O5/c1-30(2,3)38-29(36)33(31-28(35)37-23-26-17-11-6-12-18-26)32(21-25-15-9-5-10-16-25)22-27(34)20-19-24-13-7-4-8-14-24/h4,6-8,11-14,17-18,25,27,34H,5,9-10,15-16,19-23H2,1-3H3,(H,31,35)/t27-/m0/s1.
What are the key properties of tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate?
tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 57203325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).