N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide

C28H33N11O4S — CID 3037891

About N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide (PubChem CID 3037891) has the molecular formula C28H33N11O4S and a molecular weight of 619.71 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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide.

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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
• PubChem CID: 3037891
• Molecular Formula: C28H33N11O4S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.24
• 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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC=S)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C28H33N11O4S/c1-36-11-16(32-15-44)7-21(36)26(41)34-18-9-23(38(3)13-18)28(43)35-19-10-22(39(4)14-19)27(42)33-17-8-20(37(2)12-17)25(40)31-6-5-24(29)30/h7-15H,5-6H2,1-4H3,(H3,29,30)(H,31,40)(H,32,44)(H,33,42)(H,34,41)(H,35,43)
• InChIKey: FPOUCYYDCOZRTR-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 198.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide?

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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide (CID 3037891) is N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide.

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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide?

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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC=S)cn4C)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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide?

The InChIKey is FPOUCYYDCOZRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N11O4S/c1-36-11-16(32-15-44)7-21(36)26(41)34-18-9-23(38(3)13-18)28(43)35-19-10-22(39(4)14-19)27(42)33-17-8-20(37(2)12-17)25(40)31-6-5-24(29)30/h7-15H,5-6H2,1-4H3,(H3,29,30)(H,31,40)(H,32,44)(H,33,42)(H,34,41)(H,35,43).

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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide?

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide has a molecular weight of 619.71 g/mol, XLogP of 2.22, 12 rotatable bonds, 7 hydrogen bond donors, and 10 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]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 3037891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).