(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid

C42H47N5O7 — CID 118719285

IUPAC(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C42H47N5O7/c1-42(2,3)54-41(53)34(22-29-25-43-32-21-12-11-20-31(29)32)45-40(52)37(27-15-7-6-8-16-27)46-38(50)33(24-36(48)49)44-39(51)35(47(4)5)23-28-18-13-17-26-14-9-10-19-30(26)28/h6-21,25,33-35,37,43H,22-24H2,1-5H3,(H,44,51)(H,45,52)(H,46,50)(H,48,49)/t33-,34-,35-,37-/m0/s1
InChIKeyHQWFKIKZWCAFFU-SZHYKVQFSA-N
MW733.87 g/mol
LogP4.68
Rot. Bonds15

About (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 118719285) has the molecular formula C42H47N5O7 and a molecular weight of 733.87 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID118719285
Molecular FormulaC42H47N5O7
Molecular Weight733.87 g/mol
Exact Mass733.35
IUPAC Name(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C42H47N5O7/c1-42(2,3)54-41(53)34(22-29-25-43-32-21-12-11-20-31(29)32)45-40(52)37(27-15-7-6-8-16-27)46-38(50)33(24-36(48)49)44-39(51)35(47(4)5)23-28-18-13-17-26-14-9-10-19-30(26)28/h6-21,25,33-35,37,43H,22-24H2,1-5H3,(H,44,51)(H,45,52)(H,46,50)(H,48,49)/t33-,34-,35-,37-/m0/s1
InChIKeyHQWFKIKZWCAFFU-SZHYKVQFSA-N
XLogP4.68
TPSA169.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.87
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
CID 10010733
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118719290
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 19943589
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid (CID 118719285) is (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid is CN(C)[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is HQWFKIKZWCAFFU-SZHYKVQFSA-N. The full InChI is InChI=1S/C42H47N5O7/c1-42(2,3)54-41(53)34(22-29-25-43-32-21-12-11-20-31(29)32)45-40(52)37(27-15-7-6-8-16-27)46-38(50)33(24-36(48)49)44-39(51)35(47(4)5)23-28-18-13-17-26-14-9-10-19-30(26)28/h6-21,25,33-35,37,43H,22-24H2,1-5H3,(H,44,51)(H,45,52)(H,46,50)(H,48,49)/t33-,34-,35-,37-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 733.87 g/mol, XLogP of 4.68, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-(dimethylamino)-3-naphthalen-1-ylpropanoyl]amino]-4-[[(1S)-2-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118719285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).