[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C76H103N7O20 — CID 159610974

About [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159610974) has the molecular formula C76H103N7O20 and a molecular weight of 1434.69 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 159610974
• Molecular Formula: C76H103N7O20
• Molecular Weight: 1434.69 g/mol
• Exact Mass: 1433.73
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(COCc3ccc(O[C@@H]4CC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(NCOC[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOC)C(C)C)cc4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C76H103N7O20/c1-44(2)67(79-66(86)23-26-97-28-27-95-10)70(89)78-48(6)39-98-42-77-51-18-15-49(16-19-51)41-102-75(94)83-56-35-65(64(96-11)33-53(56)72(91)81-38-46(4)30-58(81)74(83)93)101-25-14-12-13-24-100-63-34-55-52(31-47(63)5)71(90)80-37-45(3)29-57(80)73(92)82(55)43-99-40-50-17-21-61(54(32-50)60(85)36-76(7,8)9)103-62-22-20-59(84)68(87)69(62)88/h15-19,21,31-35,44,48,57-59,62,67-69,73-74,77,84,87-88,92-93H,3-4,12-14,20,22-30,36-43H2,1-2,5-11H3,(H,78,89)(H,79,86)/t48-,57-,58-,59+,62+,67-,68-,69-,73?,74?/m0/s1
• InChIKey: DLSOXUPXPQXGKM-TXGPJXNISA-N
• XLogP: 7.29
• TPSA: 335.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1434.69
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159610974) is [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(COCc3ccc(O[C@@H]4CC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(NCOC[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOC)C(C)C)cc4)c(C)cc3C(=O)N2C1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is DLSOXUPXPQXGKM-TXGPJXNISA-N. The full InChI is InChI=1S/C76H103N7O20/c1-44(2)67(79-66(86)23-26-97-28-27-95-10)70(89)78-48(6)39-98-42-77-51-18-15-49(16-19-51)41-102-75(94)83-56-35-65(64(96-11)33-53(56)72(91)81-38-46(4)30-58(81)74(83)93)101-25-14-12-13-24-100-63-34-55-52(31-47(63)5)71(90)80-37-45(3)29-57(80)73(92)82(55)43-99-40-50-17-21-61(54(32-50)60(85)36-76(7,8)9)103-62-22-20-59(84)68(87)69(62)88/h15-19,21,31-35,44,48,57-59,62,67-69,73-74,77,84,87-88,92-93H,3-4,12-14,20,22-30,36-43H2,1-2,5-11H3,(H,78,89)(H,79,86)/t48-,57-,58-,59+,62+,67-,68-,69-,73?,74?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1434.69 g/mol, XLogP of 7.29, 34 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propoxy]methylamino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-(3,3-dimethylbutanoyl)-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyphenyl]methoxymethyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).