N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide

C36H55N5O5 — CID 14212950

IUPACN-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C36H55N5O5/c1-24(2)18-32(42)33(43)29(19-25-12-6-3-7-13-25)39-36(46)31(21-28-22-37-23-38-28)41-35(45)30(20-26-14-8-4-9-15-26)40-34(44)27-16-10-5-11-17-27/h4,8-9,14-15,22-25,27,29-33,42-43H,3,5-7,10-13,16-21H2,1-2H3,(H,37,38)(H,39,46)(H,40,44)(H,41,45)/t29-,30-,31-,32-,33+/m0/s1
InChIKeyMNIQOVCTZZATAK-PMUGGPHNSA-N
MW637.87 g/mol
LogP3.97
Rot. Bonds16

About N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide (PubChem CID 14212950) has the molecular formula C36H55N5O5 and a molecular weight of 637.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
PubChem CID14212950
Molecular FormulaC36H55N5O5
Molecular Weight637.87 g/mol
Exact Mass637.42
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C36H55N5O5/c1-24(2)18-32(42)33(43)29(19-25-12-6-3-7-13-25)39-36(46)31(21-28-22-37-23-38-28)41-35(45)30(20-26-14-8-4-9-15-26)40-34(44)27-16-10-5-11-17-27/h4,8-9,14-15,22-25,27,29-33,42-43H,3,5-7,10-13,16-21H2,1-2H3,(H,37,38)(H,39,46)(H,40,44)(H,41,45)/t29-,30-,31-,32-,33+/m0/s1
InChIKeyMNIQOVCTZZATAK-PMUGGPHNSA-N
XLogP3.97
TPSA156.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide with MolForge

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Launch Full Analysis

Related Compounds

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-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
(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
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
[(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)-1-[[(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]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22847826
(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
(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
2-benzyl-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]propanediamide
CID 22847788
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
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
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845077

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide (CID 14212950) is N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
The InChIKey is MNIQOVCTZZATAK-PMUGGPHNSA-N. The full InChI is InChI=1S/C36H55N5O5/c1-24(2)18-32(42)33(43)29(19-25-12-6-3-7-13-25)39-36(46)31(21-28-22-37-23-38-28)41-35(45)30(20-26-14-8-4-9-15-26)40-34(44)27-16-10-5-11-17-27/h4,8-9,14-15,22-25,27,29-33,42-43H,3,5-7,10-13,16-21H2,1-2H3,(H,37,38)(H,39,46)(H,40,44)(H,41,45)/t29-,30-,31-,32-,33+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide has a molecular weight of 637.87 g/mol, XLogP of 3.97, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 14212950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).