tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate

C29H41N3O5 — CID 10142337

IUPACtert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C29H41N3O5/c1-29(2,3)37-28(35)31-32(24-17-11-6-12-18-24)20-26(33)25(19-22-13-7-4-8-14-22)30-27(34)36-21-23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26,33H,6,11-12,17-21H2,1-3H3,(H,30,34)(H,31,35)/t25-,26?/m0/s1
InChIKeyKYLXGWGIGOZZPF-PMCHYTPCSA-N
MW511.66 g/mol
LogP4.96
Rot. Bonds10

About tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate

tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate (PubChem CID 10142337) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
PubChem CID10142337
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C29H41N3O5/c1-29(2,3)37-28(35)31-32(24-17-11-6-12-18-24)20-26(33)25(19-22-13-7-4-8-14-22)30-27(34)36-21-23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26,33H,6,11-12,17-21H2,1-3H3,(H,30,34)(H,31,35)/t25-,26?/m0/s1
InChIKeyKYLXGWGIGOZZPF-PMCHYTPCSA-N
XLogP4.96
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 508285
tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[4-[cyclopentyloxy-[(3-methylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59888607
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550
tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 131714416
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate?
The IUPAC name of tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate (CID 10142337) is tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate is CC(C)(C)OC(=O)NN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate?
The InChIKey is KYLXGWGIGOZZPF-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-29(2,3)37-28(35)31-32(24-17-11-6-12-18-24)20-26(33)25(19-22-13-7-4-8-14-22)30-27(34)36-21-23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26,33H,6,11-12,17-21H2,1-3H3,(H,30,34)(H,31,35)/t25-,26?/m0/s1.
What are the key properties of tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate?
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate is sourced from PubChem (CID 10142337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).