[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C21H39N3O4 — CID 126616761

IUPAC[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)CC(CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)C(C)NC(=O)O
InChIInChI=1S/C21H39N3O4/c1-12(2)9-16(24-19(25)15(6)23-21(27)28)11-22-20(26)18-10-14(5)7-8-17(18)13(3)4/h12-18,23H,7-11H2,1-6H3,(H,22,26)(H,24,25)(H,27,28)/t14-,15?,16?,17+,18-/m1/s1
InChIKeyVITYBNAICPZZIU-ZTJXHEDMSA-N
MW397.56 g/mol
LogP3.00
Rot. Bonds9

About [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 126616761) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID126616761
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Name[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)CC(CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)C(C)NC(=O)O
InChIInChI=1S/C21H39N3O4/c1-12(2)9-16(24-19(25)15(6)23-21(27)28)11-22-20(26)18-10-14(5)7-8-17(18)13(3)4/h12-18,23H,7-11H2,1-6H3,(H,22,26)(H,24,25)(H,27,28)/t14-,15?,16?,17+,18-/m1/s1
InChIKeyVITYBNAICPZZIU-ZTJXHEDMSA-N
XLogP3.00
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

(1R,2S,5R)-N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 126647509
[(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
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
(1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 126617158
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride
CID 159636641
N-[2-[(2-aminoacetyl)amino]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 140775965

Frequently Asked Questions

What is the IUPAC name of [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [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) is [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CC(C)CC(CNC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)C(C)NC(=O)O.
What is the InChIKey of [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is VITYBNAICPZZIU-ZTJXHEDMSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-12(2)9-16(24-19(25)15(6)23-21(27)28)11-22-20(26)18-10-14(5)7-8-17(18)13(3)4/h12-18,23H,7-11H2,1-6H3,(H,22,26)(H,24,25)(H,27,28)/t14-,15?,16?,17+,18-/m1/s1.
What are the key properties of [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 397.56 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126616761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).