[(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

C29H46N3O9P — CID 166748617

IUPAC[(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
SMILESCCOP(=O)(OCC)C(O)[C@H](CCC(=O)N1CCOC(c2ccccc2)C1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C29H46N3O9P/c1-3-40-42(38,41-4-2)28(35)23(30-27(34)24(31-29(36)37)19-21-11-7-5-8-12-21)15-16-26(33)32-17-18-39-25(20-32)22-13-9-6-10-14-22/h6,9-10,13-14,21,23-25,28,31,35H,3-5,7-8,11-12,15-20H2,1-2H3,(H,30,34)(H,36,37)/t23-,24-,25?,28?/m0/s1
InChIKeyXGIGDKLQIPJXNJ-BLNFBIEVSA-N
MW611.67 g/mol
LogP4.04
Rot. Bonds15

About [(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

[(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 (PubChem CID 166748617) has the molecular formula C29H46N3O9P and a molecular weight of 611.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166748617
Molecular FormulaC29H46N3O9P
Molecular Weight611.67 g/mol
Exact Mass611.30
IUPAC Name[(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
SMILESCCOP(=O)(OCC)C(O)[C@H](CCC(=O)N1CCOC(c2ccccc2)C1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C29H46N3O9P/c1-3-40-42(38,41-4-2)28(35)23(30-27(34)24(31-29(36)37)19-21-11-7-5-8-12-21)15-16-26(33)32-17-18-39-25(20-32)22-13-9-6-10-14-22/h6,9-10,13-14,21,23-25,28,31,35H,3-5,7-8,11-12,15-20H2,1-2H3,(H,30,34)(H,36,37)/t23-,24-,25?,28?/m0/s1
InChIKeyXGIGDKLQIPJXNJ-BLNFBIEVSA-N
XLogP4.04
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-cyclohexyl-1-[[1-hydroxy-5-oxo-5-(2-phenylmorpholin-4-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 166748844
tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate
CID 167524659
benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 72714725
2-(cyclopentylamino)-1-(2-phenylmorpholin-4-yl)ethanone
CID 60963934
ethyl N-[2-[[(4S)-4-[[(2S)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-cyclohexylpropanoyl]amino]-5-diethoxyphosphoryl-5-hydroxypentanoyl]-methylamino]ethyl]carbamate
CID 168741249
[(2S)-1-[[(2S)-5-[benzyl(methyl)amino]-1-diethoxyphosphoryl-1-hydroxy-5-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl] N-[(3-chlorophenyl)methyl]carbamate
CID 166748667
(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
2-amino-5-oxo-5-(2-phenylmorpholin-4-yl)pentanoic acid
CID 166748872
2-methyl-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]propanamide
CID 16894893
3-amino-1-(2-phenylmorpholin-4-yl)propan-1-one;hydrochloride
CID 119278810
2-cyclohexyl-1-[2-(4-methylphenyl)morpholin-4-yl]ethanone
CID 121134744
N-[3-oxo-3-[(2R)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 31414440

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOP(=O)(OCC)C(O)[C@H](CCC(=O)N1CCOC(c2ccccc2)C1)NC(=O)[C@H](CC1CCCCC1)NC(=O)O.
What is the InChIKey of [(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?
The InChIKey is XGIGDKLQIPJXNJ-BLNFBIEVSA-N. The full InChI is InChI=1S/C29H46N3O9P/c1-3-40-42(38,41-4-2)28(35)23(30-27(34)24(31-29(36)37)19-21-11-7-5-8-12-21)15-16-26(33)32-17-18-39-25(20-32)22-13-9-6-10-14-22/h6,9-10,13-14,21,23-25,28,31,35H,3-5,7-8,11-12,15-20H2,1-2H3,(H,30,34)(H,36,37)/t23-,24-,25?,28?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 611.67 g/mol, XLogP of 4.04, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166748617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).