(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide

C36H56N8O8S — CID 14861486

IUPAC(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
SMILESO=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C36H56N8O8S/c45-33(24-34(46)38-11-12-43-13-17-51-18-14-43)30(21-27-7-3-1-4-8-27)40-35(47)31(23-29-25-37-26-39-29)41-36(48)32(22-28-9-5-2-6-10-28)42-53(49,50)44-15-19-52-20-16-44/h2,5-6,9-10,25-27,30-33,42,45H,1,3-4,7-8,11-24H2,(H,37,39)(H,38,46)(H,40,47)(H,41,48)/t30-,31-,32-,33-/m0/s1
InChIKeyWDEUXEWUKXQQMN-YRCZKMHPSA-N
MW760.96 g/mol
LogP-0.13
Rot. Bonds19

About (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide

(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide (PubChem CID 14861486) has the molecular formula C36H56N8O8S and a molecular weight of 760.96 g/mol. Its IUPAC name is (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide.

Molecular Properties

Compound Name(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
PubChem CID14861486
Molecular FormulaC36H56N8O8S
Molecular Weight760.96 g/mol
Exact Mass760.39
IUPAC Name(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
SMILESO=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C36H56N8O8S/c45-33(24-34(46)38-11-12-43-13-17-51-18-14-43)30(21-27-7-3-1-4-8-27)40-35(47)31(23-29-25-37-26-39-29)41-36(48)32(22-28-9-5-2-6-10-28)42-53(49,50)44-15-19-52-20-16-44/h2,5-6,9-10,25-27,30-33,42,45H,1,3-4,7-8,11-24H2,(H,37,39)(H,38,46)(H,40,47)(H,41,48)/t30-,31-,32-,33-/m0/s1
InChIKeyWDEUXEWUKXQQMN-YRCZKMHPSA-N
XLogP-0.13
TPSA207.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
2-morpholin-4-ylethyl N-[(1S,3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-1-propan-2-ylpentyl]carbamate
CID 14991481
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 22845082
2-benzyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 67908515
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
N-[1-[[1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70041439
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021699
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 22845434
[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67876591
(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide;hydrochloride
CID 45264234
benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-morpholin-4-ylpropanoylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70491233

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide?
The IUPAC name of (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide (CID 14861486) is (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide.
What is the SMILES notation for (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide?
The canonical SMILES for (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide is O=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)NCCN1CCOCC1.
What is the InChIKey of (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide?
The InChIKey is WDEUXEWUKXQQMN-YRCZKMHPSA-N. The full InChI is InChI=1S/C36H56N8O8S/c45-33(24-34(46)38-11-12-43-13-17-51-18-14-43)30(21-27-7-3-1-4-8-27)40-35(47)31(23-29-25-37-26-39-29)41-36(48)32(22-28-9-5-2-6-10-28)42-53(49,50)44-15-19-52-20-16-44/h2,5-6,9-10,25-27,30-33,42,45H,1,3-4,7-8,11-24H2,(H,37,39)(H,38,46)(H,40,47)(H,41,48)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide?
(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide has a molecular weight of 760.96 g/mol, XLogP of -0.13, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide is sourced from PubChem (CID 14861486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).