4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C53H63N21O10 — CID 44596858

About 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 44596858) has the molecular formula C53H63N21O10 and a molecular weight of 1154.22 g/mol. Its IUPAC name is 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 44596858
• Molecular Formula: C53H63N21O10
• Molecular Weight: 1154.22 g/mol
• Exact Mass: 1153.51
• IUPAC Name: 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCON
• InChI: InChI=1S/C53H63N21O10/c1-67-14-13-56-43(67)52(82)63-33-20-40(72(6)26-33)50(80)61-31-18-39(71(5)24-31)49(79)60-30-17-37(69(3)23-30)47(77)58-12-10-35(54)45(75)66-42-28-74(8)44(65-42)53(83)64-34-21-41(73(7)27-34)51(81)62-32-19-38(70(4)25-32)48(78)59-29-16-36(68(2)22-29)46(76)57-11-9-15-84-55/h13-14,16-28,35H,9-12,15,54-55H2,1-8H3,(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,81)(H,63,82)(H,64,83)(H,66,75)/t35-/m1/s1
• InChIKey: OYKGTMVYAFALTJ-PGUFJCEWSA-N
• XLogP: 1.79
• TPSA: 388.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.22
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 44596858) is 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCON.

What is the InChIKey of 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is OYKGTMVYAFALTJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C53H63N21O10/c1-67-14-13-56-43(67)52(82)63-33-20-40(72(6)26-33)50(80)61-31-18-39(71(5)24-31)49(79)60-30-17-37(69(3)23-30)47(77)58-12-10-35(54)45(75)66-42-28-74(8)44(65-42)53(83)64-34-21-41(73(7)27-34)51(81)62-32-19-38(70(4)25-32)48(78)59-29-16-36(68(2)22-29)46(76)57-11-9-15-84-55/h13-14,16-28,35H,9-12,15,54-55H2,1-8H3,(H,57,76)(H,58,77)(H,59,78)(H,60,79)(H,61,80)(H,62,81)(H,63,82)(H,64,83)(H,66,75)/t35-/m1/s1.

What are the key properties of 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1154.22 g/mol, XLogP of 1.79, 23 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44596858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).