ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate

C29H44N4O8 — CID 46832806

IUPACethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C29H44N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24,26,35H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)/t23-,24-,26?/m0/s1
InChIKeyYFYQICNNAJAYSV-OKHNBNEASA-N
MW576.69 g/mol
LogP1.11
Rot. Bonds14

About ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate (PubChem CID 46832806) has the molecular formula C29H44N4O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate
PubChem CID46832806
Molecular FormulaC29H44N4O8
Molecular Weight576.69 g/mol
Exact Mass576.32
IUPAC Nameethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C29H44N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24,26,35H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)/t23-,24-,26?/m0/s1
InChIKeyYFYQICNNAJAYSV-OKHNBNEASA-N
XLogP1.11
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

(Hydroxyethyl)urea Isostere deriv. 4
CID 454292
(Hydroxyethyl)urea Isostere deriv. 6
CID 454294
(Hydroxyethyl)urea Isostere deriv. 7
CID 454295
(Hydroxyethyl)urea Isostere deriv. 8
CID 454296
benzyl N-[(1S)-3-amino-1-[[(1S,2R)-1-benzyl-3-[tert-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamate
CID 454297
(Hydroxyethyl)urea Isostere deriv. 15
CID 454300
{(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-tert-butylcarbamoyl-piperidin-1-yl)-2-hydroxy-propylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 466602
(S)-2-((S)-2-{(2R,4S,5S)-5-[(S)-2-((S)-2-Benzyloxycarbonylaminopropanoylamino)propanoylamino]-4-hydroxy-2-methyl-6-phenylhexanoylamino}-3-methylbutanoylamino)-3-methylbutyric acid methyl ester
CID 466999
2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-4-hydroxy-6-phenyl-2-propyl-hexanoylamino}-3-methyl-butyrylamino)-3-methyl-butyric acid methyl ester
CID 5480856
2-(2-{(2R,4S)-5-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-4-hydroxy-2-isobutyl-6-phenyl-hexanoylamino}-3-methyl-butyrylamino)-3-methyl-butyric acid methyl ester
CID 5480857
N-((S)-1-((R)-2-(benzyloxy)-1-cyanoethylamino)-3-cyclohexyl-1-oxopropan-2-yl)morpholine-4-carboxamide
CID 10252805
SK&F 107461
CID 122096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate (CID 46832806) is ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1.
What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is YFYQICNNAJAYSV-OKHNBNEASA-N. The full InChI is InChI=1S/C29H44N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24,26,35H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)/t23-,24-,26?/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate?
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 576.69 g/mol, XLogP of 1.11, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 46832806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).