N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide

C30H34ClN9O7S — CID 10212196

About N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 10212196) has the molecular formula C30H34ClN9O7S and a molecular weight of 700.18 g/mol. Its IUPAC name is N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 10212196
• Molecular Formula: C30H34ClN9O7S
• Molecular Weight: 700.18 g/mol
• Exact Mass: 699.20
• IUPAC Name: N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(NC(=O)c4ccc(S(=O)(=O)CCCl)cc4)n3C)cn2C)cc1C(=O)NCC/C(N)=N/O
• InChI: InChI=1S/C30H34ClN9O7S/c1-38-16-19(14-23(38)28(42)33-12-10-25(32)37-45)35-30(44)24-15-20(17-39(24)2)34-29(43)22-8-9-26(40(22)3)36-27(41)18-4-6-21(7-5-18)48(46,47)13-11-31/h4-9,14-17,45H,10-13H2,1-3H3,(H2,32,37)(H,33,42)(H,34,43)(H,35,44)(H,36,41)
• InChIKey: CQNDBNZNRWQPPL-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 223.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.18
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 10212196) is N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(NC(=O)c4ccc(S(=O)(=O)CCCl)cc4)n3C)cn2C)cc1C(=O)NCC/C(N)=N/O.

What is the InChIKey of N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is CQNDBNZNRWQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O7S/c1-38-16-19(14-23(38)28(42)33-12-10-25(32)37-45)35-30(44)24-15-20(17-39(24)2)34-29(43)22-8-9-26(40(22)3)36-27(41)18-4-6-21(7-5-18)48(46,47)13-11-31/h4-9,14-17,45H,10-13H2,1-3H3,(H2,32,37)(H,33,42)(H,34,43)(H,35,44)(H,36,41).

What are the key properties of N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide?

N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 700.18 g/mol, XLogP of 2.34, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10212196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).