[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid

C23H35N3O4 — CID 126616754

IUPAC[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)N[C@H](CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C23H35N3O4/c1-14(2)18-11-10-15(3)12-19(18)22(28)24-13-20(17-8-6-5-7-9-17)26-21(27)16(4)25-23(29)30/h5-9,14-16,18-20,25H,10-13H2,1-4H3,(H,24,28)(H,26,27)(H,29,30)/t15-,16?,18+,19-,20-/m1/s1
InChIKeyWHUCDAIKUUXFSN-FXCZWUPNSA-N
MW417.55 g/mol
LogP3.32
Rot. Bonds8

About [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 126616754) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID126616754
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)N[C@H](CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C23H35N3O4/c1-14(2)18-11-10-15(3)12-19(18)22(28)24-13-20(17-8-6-5-7-9-17)26-21(27)16(4)25-23(29)30/h5-9,14-16,18-20,25H,10-13H2,1-4H3,(H,24,28)(H,26,27)(H,29,30)/t15-,16?,18+,19-,20-/m1/s1
InChIKeyWHUCDAIKUUXFSN-FXCZWUPNSA-N
XLogP3.32
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

(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
[(2R)-1-[[(2S)-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 135367396
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076
[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616761
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 126617150
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 126616754) is [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)N[C@H](CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is WHUCDAIKUUXFSN-FXCZWUPNSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-14(2)18-11-10-15(3)12-19(18)22(28)24-13-20(17-8-6-5-7-9-17)26-21(27)16(4)25-23(29)30/h5-9,14-16,18-20,25H,10-13H2,1-4H3,(H,24,28)(H,26,27)(H,29,30)/t15-,16?,18+,19-,20-/m1/s1.
What are the key properties of [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 417.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126616754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).