methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate

C28H29N3O3S — CID 18663575

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate
SMILESCN[C@@H](CSc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C28H29N3O3S/c1-29-26(18-35-22-14-12-20(13-15-22)19-8-4-3-5-9-19)27(32)31-25(28(33)34-2)16-21-17-30-24-11-7-6-10-23(21)24/h3-15,17,25-26,29-30H,16,18H2,1-2H3,(H,31,32)/t25-,26-/m0/s1
InChIKeyDTBOYVCWVFDAAL-UIOOFZCWSA-N
MW487.63 g/mol
LogP4.42
Rot. Bonds10

About methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate (PubChem CID 18663575) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate
PubChem CID18663575
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate
SMILESCN[C@@H](CSc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C28H29N3O3S/c1-29-26(18-35-22-14-12-20(13-15-22)19-8-4-3-5-9-19)27(32)31-25(28(33)34-2)16-21-17-30-24-11-7-6-10-23(21)24/h3-15,17,25-26,29-30H,16,18H2,1-2H3,(H,31,32)/t25-,26-/m0/s1
InChIKeyDTBOYVCWVFDAAL-UIOOFZCWSA-N
XLogP4.42
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
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
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate (CID 18663575) is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate is CN[C@@H](CSc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate?
The InChIKey is DTBOYVCWVFDAAL-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-29-26(18-35-22-14-12-20(13-15-22)19-8-4-3-5-9-19)27(32)31-25(28(33)34-2)16-21-17-30-24-11-7-6-10-23(21)24/h3-15,17,25-26,29-30H,16,18H2,1-2H3,(H,31,32)/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate has a molecular weight of 487.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 18663575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).