(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate

C33H38N5O11S- — CID 129271352

IUPAC(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)[O-])CC(=O)O
InChIInChI=1S/C33H39N5O11S/c1-19(2)29(32(45)35-22(15-27(39)40)12-13-50(47)48)38-31(44)25(14-21-17-34-24-11-7-6-10-23(21)24)36-30(43)26(16-28(41)42)37-33(46)49-18-20-8-4-3-5-9-20/h3-13,17,19,22,25-26,29,34H,14-16,18H2,1-2H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,40)(H,41,42)(H,47,48)/p-1/b13-12+/t22-,25+,26+,29+/m1/s1
InChIKeyYSGPAXZQZWJQKY-VWKJTANKSA-M
MW712.76 g/mol
LogP1.46
Rot. Bonds18

About (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate

(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate (PubChem CID 129271352) has the molecular formula C33H38N5O11S- and a molecular weight of 712.76 g/mol. Its IUPAC name is (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate.

Molecular Properties

Compound Name(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate
PubChem CID129271352
Molecular FormulaC33H38N5O11S-
Molecular Weight712.76 g/mol
Exact Mass712.23
IUPAC Name(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)[O-])CC(=O)O
InChIInChI=1S/C33H39N5O11S/c1-19(2)29(32(45)35-22(15-27(39)40)12-13-50(47)48)38-31(44)25(14-21-17-34-24-11-7-6-10-23(21)24)36-30(43)26(16-28(41)42)37-33(46)49-18-20-8-4-3-5-9-20/h3-13,17,19,22,25-26,29,34H,14-16,18H2,1-2H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,40)(H,41,42)(H,47,48)/p-1/b13-12+/t22-,25+,26+,29+/m1/s1
InChIKeyYSGPAXZQZWJQKY-VWKJTANKSA-M
XLogP1.46
TPSA256.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 51.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15289316
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264044
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254363
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234171
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18744282
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate?
The IUPAC name of (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate (CID 129271352) is (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate.
What is the SMILES notation for (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate?
The canonical SMILES for (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate is CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)[O-])CC(=O)O.
What is the InChIKey of (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate?
The InChIKey is YSGPAXZQZWJQKY-VWKJTANKSA-M. The full InChI is InChI=1S/C33H39N5O11S/c1-19(2)29(32(45)35-22(15-27(39)40)12-13-50(47)48)38-31(44)25(14-21-17-34-24-11-7-6-10-23(21)24)36-30(43)26(16-28(41)42)37-33(46)49-18-20-8-4-3-5-9-20/h3-13,17,19,22,25-26,29,34H,14-16,18H2,1-2H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,40)(H,41,42)(H,47,48)/p-1/b13-12+/t22-,25+,26+,29+/m1/s1.
What are the key properties of (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate?
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate has a molecular weight of 712.76 g/mol, XLogP of 1.46, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopent-1-ene-1-sulfinate is sourced from PubChem (CID 129271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).