benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate

C32H29N3O5S — CID 57168458

IUPACbenzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H29N3O5S/c1-22-11-13-24(14-12-22)31(36)34-26-15-17-27(18-16-26)41(38,39)35-30(32(37)40-21-23-7-3-2-4-8-23)19-25-20-33-29-10-6-5-9-28(25)29/h2-18,20,30,33,35H,19,21H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeyAOIJBAIVWYPAEK-PMERELPUSA-N
MW567.67 g/mol
LogP5.36
Rot. Bonds10

About benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate

benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate (PubChem CID 57168458) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
PubChem CID57168458
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Namebenzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C32H29N3O5S/c1-22-11-13-24(14-12-22)31(36)34-26-15-17-27(18-16-26)41(38,39)35-30(32(37)40-21-23-7-3-2-4-8-23)19-25-20-33-29-10-6-5-9-28(25)29/h2-18,20,30,33,35H,19,21H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeyAOIJBAIVWYPAEK-PMERELPUSA-N
XLogP5.36
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
benzyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 6736564
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
benzyl (2S)-2-[[4-[2-[(2S)-2-amino-4-phenylbutanoyl]hydrazinyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155523459
benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
CID 143202801
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate (CID 57168458) is benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate?
The InChIKey is AOIJBAIVWYPAEK-PMERELPUSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-22-11-13-24(14-12-22)31(36)34-26-15-17-27(18-16-26)41(38,39)35-30(32(37)40-21-23-7-3-2-4-8-23)19-25-20-33-29-10-6-5-9-28(25)29/h2-18,20,30,33,35H,19,21H2,1H3,(H,34,36)/t30-/m0/s1.
What are the key properties of benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate?
benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate has a molecular weight of 567.67 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 57168458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).