[(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C20H37N3O6 — CID 166748481

IUPAC[(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOCCN(C)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C20H37N3O6/c1-3-29-12-11-23(2)18(25)10-9-16(14-24)21-19(26)17(22-20(27)28)13-15-7-5-4-6-8-15/h15-17,22,24H,3-14H2,1-2H3,(H,21,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyAQBQFZMMLYVOQJ-IRXDYDNUSA-N
MW415.53 g/mol
LogP1.35
Rot. Bonds13

About [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 166748481) has the molecular formula C20H37N3O6 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID166748481
Molecular FormulaC20H37N3O6
Molecular Weight415.53 g/mol
Exact Mass415.27
IUPAC Name[(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOCCN(C)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C20H37N3O6/c1-3-29-12-11-23(2)18(25)10-9-16(14-24)21-19(26)17(22-20(27)28)13-15-7-5-4-6-8-15/h15-17,22,24H,3-14H2,1-2H3,(H,21,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyAQBQFZMMLYVOQJ-IRXDYDNUSA-N
XLogP1.35
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl N-[(2S)-1-[[(2S)-5-[2-(3-chlorophenyl)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 156858029
(3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-[2-(2-ethoxyethoxy)ethyl-methylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 166756291
[3-cyclohexyl-1-[[1-(dimethylcarbamoylamino)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748544
(3-chlorophenyl)methyl-[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748668
[3-cyclohexyl-1-[[1-hydroxy-5-oxo-5-(2-phenylmorpholin-4-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748844
5-cyclohexyl-4-(2-ethoxypropanoylamino)pentanoic acid
CID 122056700
(2R)-N-(cyanomethyl)-3-cyclohexyl-2-[(2-ethoxyacetyl)amino]propanamide
CID 87848952
3-(1-acetylpiperidin-4-yl)-N-(2-ethoxyethyl)-N-methylpropanamide
CID 75399323
(2R)-2-[[(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-1-hydroxy-5-[methyl(2-phenylethyl)amino]-5-oxopentane-1-sulfonic acid
CID 156858027
ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
CID 168741249
5-cyclohexyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 122056687
[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-1-hydroxy-5-oxo-5-(2-phenylmorpholin-4-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748617

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 166748481) is [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CCOCCN(C)C(=O)CC[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)O.
What is the InChIKey of [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is AQBQFZMMLYVOQJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H37N3O6/c1-3-29-12-11-23(2)18(25)10-9-16(14-24)21-19(26)17(22-20(27)28)13-15-7-5-4-6-8-15/h15-17,22,24H,3-14H2,1-2H3,(H,21,26)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 415.53 g/mol, XLogP of 1.35, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-[[(2S)-5-[2-ethoxyethyl(methyl)amino]-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 166748481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).