N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide

C30H35ClN10O4 — CID 11764667

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 11764667) has the molecular formula C30H35ClN10O4 and a molecular weight of 635.13 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 11764667
• Molecular Formula: C30H35ClN10O4
• Molecular Weight: 635.13 g/mol
• Exact Mass: 634.25
• IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(NCCCl)cc4)cn3C)cn2C)cn1C
• InChI: InChI=1S/C30H35ClN10O4/c1-39-16-21(12-23(39)28(43)35-10-8-26(32)33)37-30(45)25-14-22(17-41(25)3)38-29(44)24-13-20(15-40(24)2)36-27(42)18-4-6-19(7-5-18)34-11-9-31/h4-7,12-17,34H,8-11H2,1-3H3,(H3,32,33)(H,35,43)(H,36,42)(H,37,45)(H,38,44)
• InChIKey: PBRCWWVWHOXGJL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 193.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.13
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide (CID 11764667) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(NCCCl)cc4)cn3C)cn2C)cn1C.

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

The InChIKey is PBRCWWVWHOXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN10O4/c1-39-16-21(12-23(39)28(43)35-10-8-26(32)33)37-30(45)25-14-22(17-41(25)3)38-29(44)24-13-20(15-40(24)2)36-27(42)18-4-6-19(7-5-18)34-11-9-31/h4-7,12-17,34H,8-11H2,1-3H3,(H3,32,33)(H,35,43)(H,36,42)(H,37,45)(H,38,44).

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

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 635.13 g/mol, XLogP of 3.17, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 11764667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).