(2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid

C36H40N6O8S6 — CID 58451875

IUPAC(2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
SMILESCCOC(=O)C(CSN[C@@H](CS)C(=O)S)NC(=O)c1cc(-c2cc(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C36H40N6O8S6/c1-3-49-34(46)30(18-54-42-29(17-52)36(48)53)39-32(44)23-13-27(37-25-11-7-5-9-21(23)25)28-14-24(22-10-6-8-12-26(22)38-28)33(45)40-31(35(47)50-4-2)19-55-56-41-20(15-43)16-51/h5-15,20,29-31,41-42,51-52H,3-4,16-19H2,1-2H3,(H,39,44)(H,40,45)(H,48,53)/t20-,29+,30?,31?/m1/s1
InChIKeyAWSKWRWEJLWXEW-GKDDAHIXSA-N
MW877.15 g/mol
LogP4.15
Rot. Bonds22

About (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid

(2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid (PubChem CID 58451875) has the molecular formula C36H40N6O8S6 and a molecular weight of 877.15 g/mol. Its IUPAC name is (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
PubChem CID58451875
Molecular FormulaC36H40N6O8S6
Molecular Weight877.15 g/mol
Exact Mass876.12
IUPAC Name(2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid
SMILESCCOC(=O)C(CSN[C@@H](CS)C(=O)S)NC(=O)c1cc(-c2cc(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C36H40N6O8S6/c1-3-49-34(46)30(18-54-42-29(17-52)36(48)53)39-32(44)23-13-27(37-25-11-7-5-9-21(23)25)28-14-24(22-10-6-8-12-26(22)38-28)33(45)40-31(35(47)50-4-2)19-55-56-41-20(15-43)16-51/h5-15,20,29-31,41-42,51-52H,3-4,16-19H2,1-2H3,(H,39,44)(H,40,45)(H,48,53)/t20-,29+,30?,31?/m1/s1
InChIKeyAWSKWRWEJLWXEW-GKDDAHIXSA-N
XLogP4.15
TPSA194.78 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 54.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
The IUPAC name of (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid (CID 58451875) is (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid.
What is the SMILES notation for (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
The canonical SMILES for (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid is CCOC(=O)C(CSN[C@@H](CS)C(=O)S)NC(=O)c1cc(-c2cc(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OCC)c3ccccc3n2)nc2ccccc12.
What is the InChIKey of (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
The InChIKey is AWSKWRWEJLWXEW-GKDDAHIXSA-N. The full InChI is InChI=1S/C36H40N6O8S6/c1-3-49-34(46)30(18-54-42-29(17-52)36(48)53)39-32(44)23-13-27(37-25-11-7-5-9-21(23)25)28-14-24(22-10-6-8-12-26(22)38-28)33(45)40-31(35(47)50-4-2)19-55-56-41-20(15-43)16-51/h5-15,20,29-31,41-42,51-52H,3-4,16-19H2,1-2H3,(H,39,44)(H,40,45)(H,48,53)/t20-,29+,30?,31?/m1/s1.
What are the key properties of (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid?
(2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid has a molecular weight of 877.15 g/mol, XLogP of 4.15, 22 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-ethoxy-2-[[2-[4-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]quinolin-2-yl]quinoline-4-carbonyl]amino]-3-oxopropyl]sulfanylamino]-3-sulfanylpropanethioic S-acid is sourced from PubChem (CID 58451875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).