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

C26H41N3O4 — CID 126647652

IUPACtert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H41N3O4/c1-17(2)20-13-12-18(3)14-21(20)24(31)27-15-22(19-10-8-7-9-11-19)29-23(30)16-28-25(32)33-26(4,5)6/h7-11,17-18,20-22H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)/t18-,20+,21-,22-/m1/s1
InChIKeySKXXBYIHNLTMQM-FVTFTPSCSA-N
MW459.63 g/mol
LogP4.19
Rot. Bonds8

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

tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate (PubChem CID 126647652) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
PubChem CID126647652
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H41N3O4/c1-17(2)20-13-12-18(3)14-21(20)24(31)27-15-22(19-10-8-7-9-11-19)29-23(30)16-28-25(32)33-26(4,5)6/h7-11,17-18,20-22H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)/t18-,20+,21-,22-/m1/s1
InChIKeySKXXBYIHNLTMQM-FVTFTPSCSA-N
XLogP4.19
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
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
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 167121813
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336
[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275677
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate (CID 126647652) is tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-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-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is SKXXBYIHNLTMQM-FVTFTPSCSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-17(2)20-13-12-18(3)14-21(20)24(31)27-15-22(19-10-8-7-9-11-19)29-23(30)16-28-25(32)33-26(4,5)6/h7-11,17-18,20-22H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,30)/t18-,20+,21-,22-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 126647652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).