(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid

C38H42N2O5 — CID 70133950

IUPAC(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
SMILESCC(C)CN(C[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C38H42N2O5/c1-28(2)25-40(26-34(22-21-29-13-6-3-7-14-29)37(43)45-27-30-15-8-4-9-16-30)38(44)39-35(36(41)42)24-31-17-12-20-33(23-31)32-18-10-5-11-19-32/h3-20,23,28,34-35H,21-22,24-27H2,1-2H3,(H,39,44)(H,41,42)/t34-,35-/m0/s1
InChIKeyHCMYXOWZKBMVSO-PXLJZGITSA-N
MW606.76 g/mol
LogP7.01
Rot. Bonds15

About (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid

(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid (PubChem CID 70133950) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
PubChem CID70133950
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Name(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
SMILESCC(C)CN(C[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C38H42N2O5/c1-28(2)25-40(26-34(22-21-29-13-6-3-7-14-29)37(43)45-27-30-15-8-4-9-16-30)38(44)39-35(36(41)42)24-31-17-12-20-33(23-31)32-18-10-5-11-19-32/h3-20,23,28,34-35H,21-22,24-27H2,1-2H3,(H,39,44)(H,41,42)/t34-,35-/m0/s1
InChIKeyHCMYXOWZKBMVSO-PXLJZGITSA-N
XLogP7.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393236
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
CID 67590158
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54349574
(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54136627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid (CID 70133950) is (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid is CC(C)CN(C[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid?
The InChIKey is HCMYXOWZKBMVSO-PXLJZGITSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-28(2)25-40(26-34(22-21-29-13-6-3-7-14-29)37(43)45-27-30-15-8-4-9-16-30)38(44)39-35(36(41)42)24-31-17-12-20-33(23-31)32-18-10-5-11-19-32/h3-20,23,28,34-35H,21-22,24-27H2,1-2H3,(H,39,44)(H,41,42)/t34-,35-/m0/s1.
What are the key properties of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid?
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid has a molecular weight of 606.76 g/mol, XLogP of 7.01, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid is sourced from PubChem (CID 70133950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).