(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid

C38H42N2O5 — CID 67589440

IUPAC(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid
SMILESCC(C)CN(C[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H42N2O5/c1-27(2)25-40(26-33(36(41)42)19-18-28-12-6-3-7-13-28)38(45)39-35(37(43)44)34(24-29-14-8-4-9-15-29)32-22-20-31(21-23-32)30-16-10-5-11-17-30/h3-17,20-23,27,33-35H,18-19,24-26H2,1-2H3,(H,39,45)(H,41,42)(H,43,44)/t33-,34?,35-/m0/s1
InChIKeyYIKIBIQFCASPED-LZSYXLHYSA-N
MW606.76 g/mol
LogP7.13
Rot. Bonds15

About (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid

(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid (PubChem CID 67589440) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid
PubChem CID67589440
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid
SMILESCC(C)CN(C[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H42N2O5/c1-27(2)25-40(26-33(36(41)42)19-18-28-12-6-3-7-13-28)38(45)39-35(37(43)44)34(24-29-14-8-4-9-15-29)32-22-20-31(21-23-32)30-16-10-5-11-17-30/h3-17,20-23,27,33-35H,18-19,24-26H2,1-2H3,(H,39,45)(H,41,42)(H,43,44)/t33-,34?,35-/m0/s1
InChIKeyYIKIBIQFCASPED-LZSYXLHYSA-N
XLogP7.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
CID 67590158
(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588568
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589745
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222
(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588799
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589444
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259763
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid (CID 67589440) is (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid is CC(C)CN(C[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid?
The InChIKey is YIKIBIQFCASPED-LZSYXLHYSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-27(2)25-40(26-33(36(41)42)19-18-28-12-6-3-7-13-28)38(45)39-35(37(43)44)34(24-29-14-8-4-9-15-29)32-22-20-31(21-23-32)30-16-10-5-11-17-30/h3-17,20-23,27,33-35H,18-19,24-26H2,1-2H3,(H,39,45)(H,41,42)(H,43,44)/t33-,34?,35-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid?
(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid has a molecular weight of 606.76 g/mol, XLogP of 7.13, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid is sourced from PubChem (CID 67589440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).