[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate

C36H55N7O8 — CID 10169090

IUPAC[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)OC(=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C36H55N7O8/c1-23(2)31(40-35(47)49-5)33(45)39-28(17-25-13-9-7-10-14-25)29(51-30(44)18-27-19-37-22-38-27)21-43(20-26-15-11-8-12-16-26)42-34(46)32(24(3)4)41-36(48)50-6/h7,9-10,13-14,19,22-24,26,28-29,31-32H,8,11-12,15-18,20-21H2,1-6H3,(H,37,38)(H,39,45)(H,40,47)(H,41,48)(H,42,46)
InChIKeyRIDCKSVKMOYYOX-UHFFFAOYSA-N
MW713.88 g/mol
LogP3.27
Rot. Bonds18

About [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate

[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate (PubChem CID 10169090) has the molecular formula C36H55N7O8 and a molecular weight of 713.88 g/mol. Its IUPAC name is [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Name[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate
PubChem CID10169090
Molecular FormulaC36H55N7O8
Molecular Weight713.88 g/mol
Exact Mass713.41
IUPAC Name[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)OC(=O)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C36H55N7O8/c1-23(2)31(40-35(47)49-5)33(45)39-28(17-25-13-9-7-10-14-25)29(51-30(44)18-27-19-37-22-38-27)21-43(20-26-15-11-8-12-16-26)42-34(46)32(24(3)4)41-36(48)50-6/h7,9-10,13-14,19,22-24,26,28-29,31-32H,8,11-12,15-18,20-21H2,1-6H3,(H,37,38)(H,39,45)(H,40,47)(H,41,48)(H,42,46)
InChIKeyRIDCKSVKMOYYOX-UHFFFAOYSA-N
XLogP3.27
TPSA193.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.88
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate with MolForge

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Related Compounds

[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-[4-(morpholin-4-ylmethyl)phenyl]acetate
CID 10123484
[(2R)-1-[[(2S)-1-[cyclohexylmethyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]amino]-2-(methoxycarbonylamino)-3-methyl-1-oxobutan-2-yl] propanoate
CID 91234810
methyl N-[(2S,3S)-1-[[3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-pyrrolidin-1-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70106628
(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dibenzylcarbamoylamino)-3-phenylpropanamide
CID 54131611
methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045252
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 67863708
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18500478
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
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23382071
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18496217
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841

Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate?
The IUPAC name of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate (CID 10169090) is [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate.
What is the SMILES notation for [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate?
The canonical SMILES for [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate is COC(=O)NC(C(=O)NC(Cc1ccccc1)C(CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)OC(=O)Cc1cnc[nH]1)C(C)C.
What is the InChIKey of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate?
The InChIKey is RIDCKSVKMOYYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N7O8/c1-23(2)31(40-35(47)49-5)33(45)39-28(17-25-13-9-7-10-14-25)29(51-30(44)18-27-19-37-22-38-27)21-43(20-26-15-11-8-12-16-26)42-34(46)32(24(3)4)41-36(48)50-6/h7,9-10,13-14,19,22-24,26,28-29,31-32H,8,11-12,15-18,20-21H2,1-6H3,(H,37,38)(H,39,45)(H,40,47)(H,41,48)(H,42,46).
What are the key properties of [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate?
[1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate has a molecular weight of 713.88 g/mol, XLogP of 3.27, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexylmethyl-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]amino]-3-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutan-2-yl] 2-(1H-imidazol-5-yl)acetate is sourced from PubChem (CID 10169090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).