4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide

C40H50N10O7 — CID 58945340

About 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide

4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 58945340) has the molecular formula C40H50N10O7 and a molecular weight of 782.90 g/mol. Its IUPAC name is 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 58945340
• Molecular Formula: C40H50N10O7
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.39
• IUPAC Name: 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCCNC(=O)c4cc(NC(C)=O)cn4C)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2
• InChI: InChI=1S/C40H50N10O7/c1-25(51)44-27-16-32(47(2)22-27)38(53)41-11-8-12-42-39(54)33-18-29(24-48(33)3)46-40(55)34-17-28(23-49(34)4)45-37(52)10-7-14-57-36-19-31-26(15-35(36)56-5)21-50-13-6-9-30(50)20-43-31/h15-20,22-24,30H,6-14,21H2,1-5H3,(H,41,53)(H,42,54)(H,44,51)(H,45,52)(H,46,55)/t30-/m0/s1
• InChIKey: PDJFFIDASLKMBN-PMERELPUSA-N
• XLogP: 3.95
• TPSA: 194.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide (CID 58945340) is 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCCNC(=O)c4cc(NC(C)=O)cn4C)n(C)c3)n(C)c1)N=C[C@@H]1CCCN1C2.

What is the InChIKey of 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is PDJFFIDASLKMBN-PMERELPUSA-N. The full InChI is InChI=1S/C40H50N10O7/c1-25(51)44-27-16-32(47(2)22-27)38(53)41-11-8-12-42-39(54)33-18-29(24-48(33)3)46-40(55)34-17-28(23-49(34)4)45-37(52)10-7-14-57-36-19-31-26(15-35(36)56-5)21-50-13-6-9-30(50)20-43-31/h15-20,22-24,30H,6-14,21H2,1-5H3,(H,41,53)(H,42,54)(H,44,51)(H,45,52)(H,46,55)/t30-/m0/s1.

What are the key properties of 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide?

4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 782.90 g/mol, XLogP of 3.95, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 58945340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).