N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C28H34N10O5 — CID 87701257

About N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 87701257) has the molecular formula C28H34N10O5 and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 87701257
• Molecular Formula: C28H34N10O5
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.27
• IUPAC Name: N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)CC(C#N)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(CC4CO4)CC4CO4)cn3C)cn2C)cn1C
• InChI: InChI=1S/C28H34N10O5/c1-35-9-17(4-22(35)26(39)32-16(8-29)6-25(30)31)33-27(40)23-5-18(10-36(23)2)34-28(41)24-7-19(11-37(24)3)38(12-20-14-42-20)13-21-15-43-21/h4-5,7,9-11,16,20-21H,6,12-15H2,1-3H3,(H3,30,31)(H,32,39)(H,33,40)(H,34,41)
• InChIKey: UZSZERGQAMQHDM-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 204.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 87701257) is N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CC(C#N)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(CC4CO4)CC4CO4)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is UZSZERGQAMQHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O5/c1-35-9-17(4-22(35)26(39)32-16(8-29)6-25(30)31)33-27(40)23-5-18(10-36(23)2)34-28(41)24-7-19(11-37(24)3)38(12-20-14-42-20)13-21-15-43-21/h4-5,7,9-11,16,20-21H,6,12-15H2,1-3H3,(H3,30,31)(H,32,39)(H,33,40)(H,34,41).

What are the key properties of N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?

N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 590.65 g/mol, XLogP of 0.76, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-amino-1-cyano-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(oxiran-2-ylmethyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 87701257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).