(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C44H50N6O8 — CID 10676757

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H50N6O8/c1-43(2,3)58-42(57)49-35(23-31-26-46-33-18-12-11-17-32(31)33)40(55)50-44(4,25-28-19-20-29-15-9-10-16-30(29)21-28)41(56)48-36(24-37(51)52)39(54)47-34(38(53)45-5)22-27-13-7-6-8-14-27/h6-21,26,34-36,46H,22-25H2,1-5H3,(H,45,53)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,51,52)/t34-,35-,36-,44-/m0/s1
InChIKeyYMKHLWNRXVKNGM-VWEHIAFOSA-N
MW790.92 g/mol
LogP4.31
Rot. Bonds16

About (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10676757) has the molecular formula C44H50N6O8 and a molecular weight of 790.92 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10676757
Molecular FormulaC44H50N6O8
Molecular Weight790.92 g/mol
Exact Mass790.37
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H50N6O8/c1-43(2,3)58-42(57)49-35(23-31-26-46-33-18-12-11-17-32(31)33)40(55)50-44(4,25-28-19-20-29-15-9-10-16-30(29)21-28)41(56)48-36(24-37(51)52)39(54)47-34(38(53)45-5)22-27-13-7-6-8-14-27/h6-21,26,34-36,46H,22-25H2,1-5H3,(H,45,53)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,51,52)/t34-,35-,36-,44-/m0/s1
InChIKeyYMKHLWNRXVKNGM-VWEHIAFOSA-N
XLogP4.31
TPSA207.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 54.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 10532990
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 10557072
(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
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[2-(4-hydroxyphenyl)acetyl]-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 22858467
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
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
(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
(3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 22858461

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10676757) is (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@](C)(Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YMKHLWNRXVKNGM-VWEHIAFOSA-N. The full InChI is InChI=1S/C44H50N6O8/c1-43(2,3)58-42(57)49-35(23-31-26-46-33-18-12-11-17-32(31)33)40(55)50-44(4,25-28-19-20-29-15-9-10-16-30(29)21-28)41(56)48-36(24-37(51)52)39(54)47-34(38(53)45-5)22-27-13-7-6-8-14-27/h6-21,26,34-36,46H,22-25H2,1-5H3,(H,45,53)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,51,52)/t34-,35-,36-,44-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 790.92 g/mol, XLogP of 4.31, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10676757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).