(2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C37H62N6O5S — CID 70053438

IUPAC(2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCS(=O)(=O)NC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccccc1)C(=O)NCCC(C)C)C(C)C
InChIInChI=1S/C37H62N6O5S/c1-6-19-49(47,48)41-23-31(28(4)5)21-35(44)33(20-29-13-9-7-10-14-29)42-36(45)34(22-32-24-38-26-40-32)43(25-30-15-11-8-12-16-30)37(46)39-18-17-27(2)3/h8,11-12,15-16,24,26-29,31,33-35,41,44H,6-7,9-10,13-14,17-23,25H2,1-5H3,(H,38,40)(H,39,46)(H,42,45)/t31-,33+,34+,35+/m1/s1
InChIKeyTXKFCHRVKNQHOV-PEBYJJCOSA-N
MW703.01 g/mol
LogP5.39
Rot. Bonds21

About (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 70053438) has the molecular formula C37H62N6O5S and a molecular weight of 703.01 g/mol. Its IUPAC name is (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID70053438
Molecular FormulaC37H62N6O5S
Molecular Weight703.01 g/mol
Exact Mass702.45
IUPAC Name(2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCS(=O)(=O)NC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccccc1)C(=O)NCCC(C)C)C(C)C
InChIInChI=1S/C37H62N6O5S/c1-6-19-49(47,48)41-23-31(28(4)5)21-35(44)33(20-29-13-9-7-10-14-29)42-36(45)34(22-32-24-38-26-40-32)43(25-30-15-11-8-12-16-30)37(46)39-18-17-27(2)3/h8,11-12,15-16,24,26-29,31,33-35,41,44H,6-7,9-10,13-14,17-23,25H2,1-5H3,(H,38,40)(H,39,46)(H,42,45)/t31-,33+,34+,35+/m1/s1
InChIKeyTXKFCHRVKNQHOV-PEBYJJCOSA-N
XLogP5.39
TPSA156.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.01
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide with MolForge

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Related Compounds

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
(2S)-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]-2-[5-(dimethylamino)pentylcarbamoylamino]-3-phenylpropanamide
CID 67909199
[(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)-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
2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 14514704
(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
(2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide
CID 54091892
N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride
CID 70042867
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
(2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67876503
N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide
CID 10818164
(2S)-2-[(3R)-3-benzyl-4-[[(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]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid
CID 67876516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 70053438) is (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCS(=O)(=O)NC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccccc1)C(=O)NCCC(C)C)C(C)C.
What is the InChIKey of (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is TXKFCHRVKNQHOV-PEBYJJCOSA-N. The full InChI is InChI=1S/C37H62N6O5S/c1-6-19-49(47,48)41-23-31(28(4)5)21-35(44)33(20-29-13-9-7-10-14-29)42-36(45)34(22-32-24-38-26-40-32)43(25-30-15-11-8-12-16-30)37(46)39-18-17-27(2)3/h8,11-12,15-16,24,26-29,31,33-35,41,44H,6-7,9-10,13-14,17-23,25H2,1-5H3,(H,38,40)(H,39,46)(H,42,45)/t31-,33+,34+,35+/m1/s1.
What are the key properties of (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 703.01 g/mol, XLogP of 5.39, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(3-methylbutylcarbamoyl)amino]-N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 70053438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).