N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride

C23H30ClN9O4 — CID 90674922

About N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride

N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 90674922) has the molecular formula C23H30ClN9O4 and a molecular weight of 532.01 g/mol. Its IUPAC name is N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride
• PubChem CID: 90674922
• Molecular Formula: C23H30ClN9O4
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CC(C)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
• InChI: InChI=1S/C23H29N9O4.ClH/c1-13(5-20(24)25)27-21(34)18-7-15(10-31(18)3)29-23(36)19-8-16(11-32(19)4)28-22(35)17-6-14(26-12-33)9-30(17)2;/h6-13H,5H2,1-4H3,(H3,24,25)(H,26,33)(H,27,34)(H,28,35)(H,29,36);1H
• InChIKey: XGFQVJADNOFNTN-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 181.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride (CID 90674922) is N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CC(C)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride?

The InChIKey is XGFQVJADNOFNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O4.ClH/c1-13(5-20(24)25)27-21(34)18-7-15(10-31(18)3)29-23(36)19-8-16(11-32(19)4)28-22(35)17-6-14(26-12-33)9-30(17)2;/h6-13H,5H2,1-4H3,(H3,24,25)(H,26,33)(H,27,34)(H,28,35)(H,29,36);1H.

What are the key properties of N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride?

N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 532.01 g/mol, XLogP of 1.64, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 90674922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).