methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate

C58H62N6O12 — CID 158352132

About methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate

methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate (PubChem CID 158352132) has the molecular formula C58H62N6O12 and a molecular weight of 1035.16 g/mol. Its IUPAC name is methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
• PubChem CID: 158352132
• Molecular Formula: C58H62N6O12
• Molecular Weight: 1035.16 g/mol
• Exact Mass: 1034.44
• IUPAC Name: methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate
• SMILES: C=CCOC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(=O)OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C
• InChI: InChI=1S/C58H62N6O12/c1-8-20-76-58(70)62-53(34(2)3)48(65)23-35(4)54(66)61-41-18-16-37(17-19-41)40-25-43-31-60-47-29-52(50(72-6)27-45(47)56(68)64(43)33-40)75-22-11-9-10-21-74-51-28-46-44(26-49(51)71-5)55(67)63-32-39(24-42(63)30-59-46)36-12-14-38(15-13-36)57(69)73-7/h8,12-19,26-35,42-43,53H,1,9-11,20-25H2,2-7H3,(H,61,66)(H,62,70)/t35-,42+,43+,53+/m1/s1
• InChIKey: QYPDSDLXDPYYHH-JLFDKYRSSA-N
• XLogP: 9.53
• TPSA: 213.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.16
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

The IUPAC name of methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate (CID 158352132) is methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate.

What is the SMILES notation for methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

The canonical SMILES for methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate is C=CCOC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C(=O)OC)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1)C(C)C.

What is the InChIKey of methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

The InChIKey is QYPDSDLXDPYYHH-JLFDKYRSSA-N. The full InChI is InChI=1S/C58H62N6O12/c1-8-20-76-58(70)62-53(34(2)3)48(65)23-35(4)54(66)61-41-18-16-37(17-19-41)40-25-43-31-60-47-29-52(50(72-6)27-45(47)56(68)64(43)33-40)75-22-11-9-10-21-74-51-28-46-44(26-49(51)71-5)55(67)63-32-39(24-42(63)30-59-46)36-12-14-38(15-13-36)57(69)73-7/h8,12-19,26-35,42-43,53H,1,9-11,20-25H2,2-7H3,(H,61,66)(H,62,70)/t35-,42+,43+,53+/m1/s1.

What are the key properties of methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate?

methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate has a molecular weight of 1035.16 g/mol, XLogP of 9.53, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6aS)-3-[5-[[(6aS)-8-[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(prop-2-enoxycarbonylamino)heptanoyl]amino]phenyl]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzoate is sourced from PubChem (CID 158352132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).