(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid

C49H50N2O5 — CID 67590158

IUPAC(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
SMILESCC(C)CN(C[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C49H50N2O5/c1-35(2)32-51(33-42(26-25-36-15-6-3-7-16-36)48(54)56-34-38-19-10-5-11-20-38)49(55)50-46(47(52)53)45(31-37-17-8-4-9-18-37)41-29-27-40(28-30-41)44-24-14-22-39-21-12-13-23-43(39)44/h3-24,27-30,35,42,45-46H,25-26,31-34H2,1-2H3,(H,50,55)(H,52,53)/t42-,45?,46-/m0/s1
InChIKeyDONNCFCEWSLUBL-DPTBAQHPSA-N
MW746.95 g/mol
LogP9.95
Rot. Bonds17

About (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid

(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid (PubChem CID 67590158) has the molecular formula C49H50N2O5 and a molecular weight of 746.95 g/mol. Its IUPAC name is (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
PubChem CID67590158
Molecular FormulaC49H50N2O5
Molecular Weight746.95 g/mol
Exact Mass746.37
IUPAC Name(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
SMILESCC(C)CN(C[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C49H50N2O5/c1-35(2)32-51(33-42(26-25-36-15-6-3-7-16-36)48(54)56-34-38-19-10-5-11-20-38)49(55)50-46(47(52)53)45(31-37-17-8-4-9-18-37)41-29-27-40(28-30-41)44-24-14-22-39-21-12-13-23-43(39)44/h3-24,27-30,35,42,45-46H,25-26,31-34H2,1-2H3,(H,50,55)(H,52,53)/t42-,45?,46-/m0/s1
InChIKeyDONNCFCEWSLUBL-DPTBAQHPSA-N
XLogP9.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid
CID 67589440
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-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589745
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)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588568
(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588799
3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258122
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2-methoxyphenyl) 2-[[2-methylpropyl-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393236
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-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid (CID 67590158) is (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid is CC(C)CN(C[C@H](CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid?
The InChIKey is DONNCFCEWSLUBL-DPTBAQHPSA-N. The full InChI is InChI=1S/C49H50N2O5/c1-35(2)32-51(33-42(26-25-36-15-6-3-7-16-36)48(54)56-34-38-19-10-5-11-20-38)49(55)50-46(47(52)53)45(31-37-17-8-4-9-18-37)41-29-27-40(28-30-41)44-24-14-22-39-21-12-13-23-43(39)44/h3-24,27-30,35,42,45-46H,25-26,31-34H2,1-2H3,(H,50,55)(H,52,53)/t42-,45?,46-/m0/s1.
What are the key properties of (2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid?
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid has a molecular weight of 746.95 g/mol, XLogP of 9.95, 17 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-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid is sourced from PubChem (CID 67590158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).