tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate

C26H41N3O5 — CID 164537933

IUPACtert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H41N3O5/c1-17(2)20-13-12-18(3)14-26(20,33)23(31)27-15-21(19-10-8-7-9-11-19)29-22(30)16-28-24(32)34-25(4,5)6/h7-11,17-18,20-21,33H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)/t18-,20+,21-,26+/m1/s1
InChIKeyQTMOUYZENKEZRG-KEUCDPMHSA-N
MW475.63 g/mol
LogP3.31
Rot. Bonds8

About tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate (PubChem CID 164537933) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
PubChem CID164537933
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H41N3O5/c1-17(2)20-13-12-18(3)14-26(20,33)23(31)27-15-21(19-10-8-7-9-11-19)29-22(30)16-28-24(32)34-25(4,5)6/h7-11,17-18,20-21,33H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)/t18-,20+,21-,26+/m1/s1
InChIKeyQTMOUYZENKEZRG-KEUCDPMHSA-N
XLogP3.31
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 164538072
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate
CID 172775892
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]-1-phenylethyl]carbamate
CID 69313098
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate (CID 164537933) is tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is QTMOUYZENKEZRG-KEUCDPMHSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-17(2)20-13-12-18(3)14-26(20,33)23(31)27-15-21(19-10-8-7-9-11-19)29-22(30)16-28-24(32)34-25(4,5)6/h7-11,17-18,20-21,33H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)/t18-,20+,21-,26+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 164537933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).