N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

C32H37Cl2N9O5S — CID 45264357

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45264357) has the molecular formula C32H37Cl2N9O5S and a molecular weight of 730.68 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 45264357
• Molecular Formula: C32H37Cl2N9O5S
• Molecular Weight: 730.68 g/mol
• Exact Mass: 729.20
• IUPAC Name: N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(S(=O)CCCl)cc4)cn3C)cn2C)cn1C
• InChI: InChI=1S/C32H36ClN9O5S.ClH/c1-40-18-22(15-25(40)30(44)36-12-10-28(34)35)38-32(46)27-16-23(19-42(27)3)39-31(45)26-14-21(17-41(26)2)37-29(43)9-6-20-4-7-24(8-5-20)48(47)13-11-33;/h4-9,14-19H,10-13H2,1-3H3,(H3,34,35)(H,36,44)(H,37,43)(H,38,46)(H,39,45);1H/b9-6+
• InChIKey: LVVRQKYFFOHTNM-MLBSPLJJSA-N
• XLogP: 3.68
• TPSA: 198.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.68
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'Michael_acceptor_1', '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-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45264357) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(S(=O)CCCl)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-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is LVVRQKYFFOHTNM-MLBSPLJJSA-N. The full InChI is InChI=1S/C32H36ClN9O5S.ClH/c1-40-18-22(15-25(40)30(44)36-12-10-28(34)35)38-32(46)27-16-23(19-42(27)3)39-31(45)26-14-21(17-41(26)2)37-29(43)9-6-20-4-7-24(8-5-20)48(47)13-11-33;/h4-9,14-19H,10-13H2,1-3H3,(H3,34,35)(H,36,44)(H,37,43)(H,38,46)(H,39,45);1H/b9-6+;.

What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 730.68 g/mol, XLogP of 3.68, 14 rotatable bonds, 6 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-[[(E)-3-[4-(2-chloroethylsulfinyl)phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45264357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).