N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide

C72H89N11O14 — CID 160811662

About N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide

N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide (PubChem CID 160811662) has the molecular formula C72H89N11O14 and a molecular weight of 1332.57 g/mol. Its IUPAC name is N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide
• PubChem CID: 160811662
• Molecular Formula: C72H89N11O14
• Molecular Weight: 1332.57 g/mol
• Exact Mass: 1331.66
• IUPAC Name: N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(C)=O)n4)c(C)cc3C(=O)N2C1.CCc1cc(C(=O)Nc2cc(C(=O)n3ccc4cc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)CCN5C(=O)CC(C)C5=O)C(C)C)ccc43)n(C)c2)n(C)c1
• InChI: InChI=1S/C48H62N6O10.C24H27N5O4/c1-8-33-24-41(51(6)28-33)46(60)50-36-26-42(52(7)29-36)48(62)53-16-13-35-23-34(11-12-40(35)53)25-43(57)32(5)49-45(59)39(30(2)3)27-38(56)15-19-64-21-20-63-18-9-10-37(55)14-17-54-44(58)22-31(4)47(54)61;1-14-8-17-11-25-19-10-20(15(2)9-18(19)24(32)29(17)12-14)33-7-5-6-22(31)26-21-13-28(4)23(27-21)16(3)30/h11-13,16,23-24,26,28-32,39H,8-10,14-15,17-22,25,27H2,1-7H3,(H,49,59)(H,50,60);9-11,13,17H,1,5-8,12H2,2-4H3,(H,26,31)/t31?,32-,39-;17-/m00/s1
• InChIKey: SEJJUFKUAXWWFN-WVADHGKZSA-N
• XLogP: 8.44
• TPSA: 303.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.57
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The IUPAC name of N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide (CID 160811662) is N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The canonical SMILES for N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(C)=O)n4)c(C)cc3C(=O)N2C1.CCc1cc(C(=O)Nc2cc(C(=O)n3ccc4cc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCOCCOCCCC(=O)CCN5C(=O)CC(C)C5=O)C(C)C)ccc43)n(C)c2)n(C)c1.

What is the InChIKey of N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide?

The InChIKey is SEJJUFKUAXWWFN-WVADHGKZSA-N. The full InChI is InChI=1S/C48H62N6O10.C24H27N5O4/c1-8-33-24-41(51(6)28-33)46(60)50-36-26-42(52(7)29-36)48(62)53-16-13-35-23-34(11-12-40(35)53)25-43(57)32(5)49-45(59)39(30(2)3)27-38(56)15-19-64-21-20-63-18-9-10-37(55)14-17-54-44(58)22-31(4)47(54)61;1-14-8-17-11-25-19-10-20(15(2)9-18(19)24(32)29(17)12-14)33-7-5-6-22(31)26-21-13-28(4)23(27-21)16(3)30/h11-13,16,23-24,26,28-32,39H,8-10,14-15,17-22,25,27H2,1-7H3,(H,49,59)(H,50,60);9-11,13,17H,1,5-8,12H2,2-4H3,(H,26,31)/t31?,32-,39-;17-/m00/s1.

What are the key properties of N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide?

N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide has a molecular weight of 1332.57 g/mol, XLogP of 8.44, 32 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetyl-1-methylimidazol-4-yl)-4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanamide;4-ethyl-1-methyl-N-[1-methyl-5-[5-[(3S)-3-[[(2S)-6-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]indole-1-carbonyl]pyrrol-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 160811662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).