N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride

C29H34BrClN12O5 — CID 10190615

About N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride (PubChem CID 10190615) has the molecular formula C29H34BrClN12O5 and a molecular weight of 746.03 g/mol. Its IUPAC name is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride
• PubChem CID: 10190615
• Molecular Formula: C29H34BrClN12O5
• Molecular Weight: 746.03 g/mol
• Exact Mass: 744.16
• IUPAC Name: N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C(=C)Br)nn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C29H33BrN12O5.ClH/c1-15(30)25(43)37-24-11-22(42(5)38-24)29(47)36-18-10-21(41(4)14-18)28(46)35-17-9-20(40(3)13-17)27(45)34-16-8-19(39(2)12-16)26(44)33-7-6-23(31)32;/h8-14H,1,6-7H2,2-5H3,(H3,31,32)(H,33,44)(H,34,45)(H,35,46)(H,36,47)(H,37,38,43);1H
• InChIKey: BKHIITXQBOTLBD-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 227.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.03
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride?

The IUPAC name of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride (CID 10190615) is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride.

What is the SMILES notation for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride?

The canonical SMILES for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)C(=C)Br)nn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride?

The InChIKey is BKHIITXQBOTLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN12O5.ClH/c1-15(30)25(43)37-24-11-22(42(5)38-24)29(47)36-18-10-21(41(4)14-18)28(46)35-17-9-20(40(3)13-17)27(45)34-16-8-19(39(2)12-16)26(44)33-7-6-23(31)32;/h8-14H,1,6-7H2,2-5H3,(H3,31,32)(H,33,44)(H,34,45)(H,35,46)(H,36,47)(H,37,38,43);1H.

What are the key properties of N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride?

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride has a molecular weight of 746.03 g/mol, XLogP of 2.52, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 10190615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).