(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

C73H94N4O10 — CID 160547151

IUPAC(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
SMILESCCO[C@H](C(=O)O)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CCO[C@H](C(=O)OC)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H48N2O5.C36H46N2O5/c1-8-44-32(36(42)43-7)31(21-15-16-27-22-23-30(25(2)24-27)29-19-13-10-14-20-29)34(40)39-33(37(4,5)6)35(41)38-26(3)28-17-11-9-12-18-28;1-7-43-31(35(41)42)30(20-14-15-26-21-22-29(24(2)23-26)28-18-12-9-13-19-28)33(39)38-32(36(4,5)6)34(40)37-25(3)27-16-10-8-11-17-27/h9-14,17-20,22-24,26,31-33H,8,15-16,21H2,1-7H3,(H,38,41)(H,39,40);8-13,16-19,21-23,25,30-32H,7,14-15,20H2,1-6H3,(H,37,40)(H,38,39)(H,41,42)/t26-,31-,32+,33-;25-,30-,31+,32-/m11/s1
InChIKeyQXOSCUOOTUCKTL-ZJKKLDIVSA-N
MW1187.57 g/mol
LogP13.09
Rot. Bonds28

About (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

(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 (PubChem CID 160547151) has the molecular formula C73H94N4O10 and a molecular weight of 1187.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160547151
Molecular FormulaC73H94N4O10
Molecular Weight1187.57 g/mol
Exact Mass1186.70
IUPAC Name(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
SMILESCCO[C@H](C(=O)O)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CCO[C@H](C(=O)OC)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H48N2O5.C36H46N2O5/c1-8-44-32(36(42)43-7)31(21-15-16-27-22-23-30(25(2)24-27)29-19-13-10-14-20-29)34(40)39-33(37(4,5)6)35(41)38-26(3)28-17-11-9-12-18-28;1-7-43-31(35(41)42)30(20-14-15-26-21-22-29(24(2)23-26)28-18-12-9-13-19-28)33(39)38-32(36(4,5)6)34(40)37-25(3)27-16-10-8-11-17-27/h9-14,17-20,22-24,26,31-33H,8,15-16,21H2,1-7H3,(H,38,41)(H,39,40);8-13,16-19,21-23,25,30-32H,7,14-15,20H2,1-6H3,(H,37,40)(H,38,39)(H,41,42)/t26-,31-,32+,33-;25-,30-,31+,32-/m11/s1
InChIKeyQXOSCUOOTUCKTL-ZJKKLDIVSA-N
XLogP13.09
TPSA198.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.57
LogP ≤ 513.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide
CID 142647015
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
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[4-(3-methoxyphenyl)-3-methylphenyl]pentanoyl]amino]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 22950051
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
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 22950045
3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide
CID 22950012
(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
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-3,3-dimethylbutanamide
CID 59875762
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
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H](C(=O)O)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CCO[C@H](C(=O)OC)[C@@H](CCCc1ccc(-c2ccccc2)c(C)c1)C(=O)N[C@H](C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QXOSCUOOTUCKTL-ZJKKLDIVSA-N. The full InChI is InChI=1S/C37H48N2O5.C36H46N2O5/c1-8-44-32(36(42)43-7)31(21-15-16-27-22-23-30(25(2)24-27)29-19-13-10-14-20-29)34(40)39-33(37(4,5)6)35(41)38-26(3)28-17-11-9-12-18-28;1-7-43-31(35(41)42)30(20-14-15-26-21-22-29(24(2)23-26)28-18-12-9-13-19-28)33(39)38-32(36(4,5)6)34(40)37-25(3)27-16-10-8-11-17-27/h9-14,17-20,22-24,26,31-33H,8,15-16,21H2,1-7H3,(H,38,41)(H,39,40);8-13,16-19,21-23,25,30-32H,7,14-15,20H2,1-6H3,(H,37,40)(H,38,39)(H,41,42)/t26-,31-,32+,33-;25-,30-,31+,32-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1187.57 g/mol, XLogP of 13.09, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160547151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).