tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid

C72H92N4O10 — CID 158556905

IUPACtert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
SMILESCOCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)C)c1ccccc1.COCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)OC(C)(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C38H50N2O5.C34H42N2O5/c1-26(2)35(37(43)39-33(25-44-7)30-18-12-9-13-19-30)40-36(42)31(24-34(41)45-38(4,5)6)20-14-15-28-21-22-32(27(3)23-28)29-16-10-8-11-17-29;1-23(2)32(34(40)35-30(22-41-4)27-15-9-6-10-16-27)36-33(39)28(21-31(37)38)17-11-12-25-18-19-29(24(3)20-25)26-13-7-5-8-14-26/h8-13,16-19,21-23,26,31,33,35H,14-15,20,24-25H2,1-7H3,(H,39,43)(H,40,42);5-10,13-16,18-20,23,28,30,32H,11-12,17,21-22H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/t31-,33?,35+;28-,30?,32+/m11/s1
InChIKeyHQKGIQGKNKDBPB-ONBGFTBCSA-N
MW1173.55 g/mol
LogP12.70
Rot. Bonds30

About tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid

tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid (PubChem CID 158556905) has the molecular formula C72H92N4O10 and a molecular weight of 1173.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
PubChem CID158556905
Molecular FormulaC72H92N4O10
Molecular Weight1173.55 g/mol
Exact Mass1172.68
IUPAC Nametert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
SMILESCOCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)C)c1ccccc1.COCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)OC(C)(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C38H50N2O5.C34H42N2O5/c1-26(2)35(37(43)39-33(25-44-7)30-18-12-9-13-19-30)40-36(42)31(24-34(41)45-38(4,5)6)20-14-15-28-21-22-32(27(3)23-28)29-16-10-8-11-17-29;1-23(2)32(34(40)35-30(22-41-4)27-15-9-6-10-16-27)36-33(39)28(21-31(37)38)17-11-12-25-18-19-29(24(3)20-25)26-13-7-5-8-14-26/h8-13,16-19,21-23,26,31,33,35H,14-15,20,24-25H2,1-7H3,(H,39,43)(H,40,42);5-10,13-16,18-20,23,28,30,32H,11-12,17,21-22H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/t31-,33?,35+;28-,30?,32+/m11/s1
InChIKeyHQKGIQGKNKDBPB-ONBGFTBCSA-N
XLogP12.70
TPSA198.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.55
LogP ≤ 512.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
CID 59875794
tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 59875732
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid
CID 173226357
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoic acid;methyl (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoate
CID 160547151
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid (CID 158556905) is tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid is COCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)C)c1ccccc1.COCC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)OC(C)(C)C)C(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?
The InChIKey is HQKGIQGKNKDBPB-ONBGFTBCSA-N. The full InChI is InChI=1S/C38H50N2O5.C34H42N2O5/c1-26(2)35(37(43)39-33(25-44-7)30-18-12-9-13-19-30)40-36(42)31(24-34(41)45-38(4,5)6)20-14-15-28-21-22-32(27(3)23-28)29-16-10-8-11-17-29;1-23(2)32(34(40)35-30(22-41-4)27-15-9-6-10-16-27)36-33(39)28(21-31(37)38)17-11-12-25-18-19-29(24(3)20-25)26-13-7-5-8-14-26/h8-13,16-19,21-23,26,31,33,35H,14-15,20,24-25H2,1-7H3,(H,39,43)(H,40,42);5-10,13-16,18-20,23,28,30,32H,11-12,17,21-22H2,1-4H3,(H,35,40)(H,36,39)(H,37,38)/t31-,33?,35+;28-,30?,32+/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid?
tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid has a molecular weight of 1173.55 g/mol, XLogP of 12.70, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid is sourced from PubChem (CID 158556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).