(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide

C41H59N7O6 — CID 5481405

IUPAC(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C41H59N7O6/c1-5-28(4)38(41(53)44-24-30-16-12-13-19-43-30)48-39(51)33(27(2)3)22-36(49)34(20-29-14-8-6-9-15-29)47-40(52)35(21-31-23-42-26-45-31)46-37(50)25-54-32-17-10-7-11-18-32/h7,10-13,16-19,23,26-29,33-36,38,49H,5-6,8-9,14-15,20-22,24-25H2,1-4H3,(H,42,45)(H,44,53)(H,46,50)(H,47,52)(H,48,51)/t28-,33-,34-,35-,36-,38-/m0/s1
InChIKeyUIKSWWYBTGOALC-BQKJCZQMSA-N
MW745.97 g/mol
LogP4.24
Rot. Bonds21

About (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide

(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide (PubChem CID 5481405) has the molecular formula C41H59N7O6 and a molecular weight of 745.97 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
PubChem CID5481405
Molecular FormulaC41H59N7O6
Molecular Weight745.97 g/mol
Exact Mass745.45
IUPAC Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C41H59N7O6/c1-5-28(4)38(41(53)44-24-30-16-12-13-19-43-30)48-39(51)33(27(2)3)22-36(49)34(20-29-14-8-6-9-15-29)47-40(52)35(21-31-23-42-26-45-31)46-37(50)25-54-32-17-10-7-11-18-32/h7,10-13,16-19,23,26-29,33-36,38,49H,5-6,8-9,14-15,20-22,24-25H2,1-4H3,(H,42,45)(H,44,53)(H,46,50)(H,47,52)(H,48,51)/t28-,33-,34-,35-,36-,38-/m0/s1
InChIKeyUIKSWWYBTGOALC-BQKJCZQMSA-N
XLogP4.24
TPSA187.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.97
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide with MolForge

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Related Compounds

(2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide
CID 50909047
(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
CID 50897104
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5481395
2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 14803067
3,4-dihydroxy-5-[[3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-(2-methylbutyl)-2-propan-2-yloctanamide
CID 67921613
[(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
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 173002943
N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide
CID 91300232
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,5R,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 10328473
N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-2-propan-2-yloctanoyl]pyridine-2-carboxamide
CID 70055939
(2S)-4-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid
CID 102504419
N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 22847800

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide (CID 5481405) is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
The InChIKey is UIKSWWYBTGOALC-BQKJCZQMSA-N. The full InChI is InChI=1S/C41H59N7O6/c1-5-28(4)38(41(53)44-24-30-16-12-13-19-43-30)48-39(51)33(27(2)3)22-36(49)34(20-29-14-8-6-9-15-29)47-40(52)35(21-31-23-42-26-45-31)46-37(50)25-54-32-17-10-7-11-18-32/h7,10-13,16-19,23,26-29,33-36,38,49H,5-6,8-9,14-15,20-22,24-25H2,1-4H3,(H,42,45)(H,44,53)(H,46,50)(H,47,52)(H,48,51)/t28-,33-,34-,35-,36-,38-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide has a molecular weight of 745.97 g/mol, XLogP of 4.24, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide is sourced from PubChem (CID 5481405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).