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

C41H65N7O8 — CID 14991481

IUPAC2-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
SMILESCC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCOCC1
InChIInChI=1S/C41H65N7O8/c1-28(2)32(46-39(52)55-21-18-48-16-19-54-20-17-48)25-36(49)33(22-29-12-8-6-9-13-29)44-38(51)35(24-31-26-42-27-43-31)45-37(50)34(23-30-14-10-7-11-15-30)47-40(53)56-41(3,4)5/h7,10-11,14-15,26-29,32-36,49H,6,8-9,12-13,16-25H2,1-5H3,(H,42,43)(H,44,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyHZHLNASPNLYDJK-XYPUQJIVSA-N
MW784.01 g/mol
LogP3.86
Rot. Bonds19

About 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

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 (PubChem CID 14991481) has the molecular formula C41H65N7O8 and a molecular weight of 784.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID14991481
Molecular FormulaC41H65N7O8
Molecular Weight784.01 g/mol
Exact Mass783.49
IUPAC Name2-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
SMILESCC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCOCC1
InChIInChI=1S/C41H65N7O8/c1-28(2)32(46-39(52)55-21-18-48-16-19-54-20-17-48)25-36(49)33(22-29-12-8-6-9-13-29)44-38(51)35(24-31-26-42-27-43-31)45-37(50)34(23-30-14-10-7-11-15-30)47-40(53)56-41(3,4)5/h7,10-11,14-15,26-29,32-36,49H,6,8-9,12-13,16-25H2,1-5H3,(H,42,43)(H,44,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyHZHLNASPNLYDJK-XYPUQJIVSA-N
XLogP3.86
TPSA196.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 174531740
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049723
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,2S,3S,5S)-1-cyclohexyl-3-hydroxy-9-oxo-9-(2-phenylethylamino)-5-propan-2-ylnon-7-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86746092
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10417128
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15172675
2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid
CID 15172685
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57199691
[(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
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70460518
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OCCN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is HZHLNASPNLYDJK-XYPUQJIVSA-N. The full InChI is InChI=1S/C41H65N7O8/c1-28(2)32(46-39(52)55-21-18-48-16-19-54-20-17-48)25-36(49)33(22-29-12-8-6-9-13-29)44-38(51)35(24-31-26-42-27-43-31)45-37(50)34(23-30-14-10-7-11-15-30)47-40(53)56-41(3,4)5/h7,10-11,14-15,26-29,32-36,49H,6,8-9,12-13,16-25H2,1-5H3,(H,42,43)(H,44,51)(H,45,50)(H,46,52)(H,47,53)/t32-,33-,34-,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 784.01 g/mol, XLogP of 3.86, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14991481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).