ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate

C25H27Cl2N5O6 — CID 143476046

About ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate

ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate (PubChem CID 143476046) has the molecular formula C25H27Cl2N5O6 and a molecular weight of 564.43 g/mol. Its IUPAC name is ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate.

Molecular Properties

• Compound Name: ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
• PubChem CID: 143476046
• Molecular Formula: C25H27Cl2N5O6
• Molecular Weight: 564.43 g/mol
• Exact Mass: 563.13
• IUPAC Name: ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
• SMILES: CC.COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C)cn1-c1ncccc1Cl)C(=O)OC
• InChI: InChI=1S/C23H21Cl2N5O6.C2H6/c1-12-8-17(29(11-12)19-16(25)6-5-7-26-19)21(32)27-18-13(2)9-14(24)10-15(18)20(31)28-30(22(33)35-3)23(34)36-4;1-2/h5-11H,1-4H3,(H,27,32)(H,28,31);1-2H3
• InChIKey: JISBXZYTEBSDLH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

The IUPAC name of ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate (CID 143476046) is ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate.

What is the SMILES notation for ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

The canonical SMILES for ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate is CC.COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C)cn1-c1ncccc1Cl)C(=O)OC.

What is the InChIKey of ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

The InChIKey is JISBXZYTEBSDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O6.C2H6/c1-12-8-17(29(11-12)19-16(25)6-5-7-26-19)21(32)27-18-13(2)9-14(24)10-15(18)20(31)28-30(22(33)35-3)23(34)36-4;1-2/h5-11H,1-4H3,(H,27,32)(H,28,31);1-2H3.

What are the key properties of ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate?

ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate has a molecular weight of 564.43 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 143476046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).