4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide

C20H25Cl2N3O4S — CID 165384408

About 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide

4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide (PubChem CID 165384408) has the molecular formula C20H25Cl2N3O4S and a molecular weight of 474.41 g/mol. Its IUPAC name is 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide
• PubChem CID: 165384408
• Molecular Formula: C20H25Cl2N3O4S
• Molecular Weight: 474.41 g/mol
• Exact Mass: 473.09
• IUPAC Name: 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)c(Cl)s1)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C20H25Cl2N3O4S/c1-4-17(27)25(9-12-5-6-23-19(12)28)10-15(26)14(7-11(2)3)24-20(29)16-8-13(21)18(22)30-16/h4,8,11-12,14H,1,5-7,9-10H2,2-3H3,(H,23,28)(H,24,29)/t12-,14-/m0/s1
• InChIKey: OODSHBSUULMYIQ-JSGCOSHPSA-N
• XLogP: 2.92
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide?

The IUPAC name of 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide (CID 165384408) is 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide is C=CC(=O)N(CC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)c(Cl)s1)C[C@@H]1CCNC1=O.

What is the InChIKey of 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide?

The InChIKey is OODSHBSUULMYIQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4S/c1-4-17(27)25(9-12-5-6-23-19(12)28)10-15(26)14(7-11(2)3)24-20(29)16-8-13(21)18(22)30-16/h4,8,11-12,14H,1,5-7,9-10H2,2-3H3,(H,23,28)(H,24,29)/t12-,14-/m0/s1.

What are the key properties of 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide?

4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[(3S)-5-methyl-2-oxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl-prop-2-enoylamino]hexan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 165384408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).