ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate

C22H32N4O10S7 — CID 58451898

About ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate

ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate (PubChem CID 58451898) has the molecular formula C22H32N4O10S7 and a molecular weight of 736.98 g/mol. Its IUPAC name is ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate
• PubChem CID: 58451898
• Molecular Formula: C22H32N4O10S7
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.02
• IUPAC Name: ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate
• SMILES: CCOC(=O)C(CSSN[C@H](C=O)CS)NC(=O)c1sc(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OCC)c(O)c1O
• InChI: InChI=1S/C22H32N4O10S7/c1-3-35-21(33)13(9-39-42-25-11(5-27)7-37)23-19(31)17-15(29)16(30)18(41-17)20(32)24-14(22(34)36-4-2)10-40-43-26-12(6-28)8-38/h5-6,11-14,25-26,29-30,37-38H,3-4,7-10H2,1-2H3,(H,23,31)(H,24,32)/t11-,12-,13?,14?/m1/s1
• InChIKey: BSRHESGOQPUFJL-IWMBGFJWSA-N
• XLogP: 1.25
• TPSA: 209.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate?

The IUPAC name of ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate (CID 58451898) is ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate.

What is the SMILES notation for ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate?

The canonical SMILES for ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate is CCOC(=O)C(CSSN[C@H](C=O)CS)NC(=O)c1sc(C(=O)NC(CSSN[C@H](C=O)CS)C(=O)OCC)c(O)c1O.

What is the InChIKey of ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate?

The InChIKey is BSRHESGOQPUFJL-IWMBGFJWSA-N. The full InChI is InChI=1S/C22H32N4O10S7/c1-3-35-21(33)13(9-39-42-25-11(5-27)7-37)23-19(31)17-15(29)16(30)18(41-17)20(32)24-14(22(34)36-4-2)10-40-43-26-12(6-28)8-38/h5-6,11-14,25-26,29-30,37-38H,3-4,7-10H2,1-2H3,(H,23,31)(H,24,32)/t11-,12-,13?,14?/m1/s1.

What are the key properties of ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate?

ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate has a molecular weight of 736.98 g/mol, XLogP of 1.25, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[[1-ethoxy-1-oxo-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propan-2-yl]carbamoyl]-3,4-dihydroxythiophene-2-carbonyl]amino]-3-[[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]disulfanyl]propanoate is sourced from PubChem (CID 58451898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).