(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid

C25H29N9O6 — CID 5471686

About (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 5471686) has the molecular formula C25H29N9O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 5471686
• Molecular Formula: C25H29N9O6
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.22
• IUPAC Name: (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/C(=O)O)cn3C)cn2C)cn1C
• InChI: InChI=1S/C25H29N9O6/c1-32-12-15(9-17(32)23(38)28-7-6-20(26)27)30-25(40)19-10-16(13-34(19)3)31-24(39)18-8-14(11-33(18)2)29-21(35)4-5-22(36)37/h4-5,8-13H,6-7H2,1-3H3,(H3,26,27)(H,28,38)(H,29,35)(H,30,40)(H,31,39)(H,36,37)/b5-4+
• InChIKey: GQNVBOXJOAACLB-SNAWJCMRSA-N
• XLogP: 0.84
• TPSA: 218.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid (CID 5471686) is (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/C(=O)O)cn3C)cn2C)cn1C.

What is the InChIKey of (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is GQNVBOXJOAACLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H29N9O6/c1-32-12-15(9-17(32)23(38)28-7-6-20(26)27)30-25(40)19-10-16(13-34(19)3)31-24(39)18-8-14(11-33(18)2)29-21(35)4-5-22(36)37/h4-5,8-13H,6-7H2,1-3H3,(H3,26,27)(H,28,38)(H,29,35)(H,30,40)(H,31,39)(H,36,37)/b5-4+.

What are the key properties of (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid?

(E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 551.56 g/mol, XLogP of 0.84, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5471686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).