(2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate

C60H63N9O14 — CID 155453473

About (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate

(2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 155453473) has the molecular formula C60H63N9O14 and a molecular weight of 1134.21 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 155453473
• Molecular Formula: C60H63N9O14
• Molecular Weight: 1134.21 g/mol
• Exact Mass: 1133.45
• IUPAC Name: (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C3CCC(C(=O)ON4C(=O)CCC4O)CC3)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C60H63N9O14/c1-79-48-22-42-44(61-26-40-20-37-7-3-5-9-46(37)67(40)58(42)76)24-50(48)81-31-33-17-34(32-82-51-25-45-43(23-49(51)80-2)59(77)68-41(27-62-45)21-38-8-4-6-10-47(38)68)19-39(18-33)66-54(72)30-64-52(70)28-63-53(71)29-65-57(75)35-11-13-36(14-12-35)60(78)83-69-55(73)15-16-56(69)74/h3-10,17-19,22-26,35-36,40-41,55,59,62,73,77H,11-16,20-21,27-32H2,1-2H3,(H,63,71)(H,64,70)(H,65,75)(H,66,72)/t35?,36?,40-,41-,55?,59?/m0/s1
• InChIKey: ATKSNWWEWZVSLT-KMZDVFHCSA-N
• XLogP: 4.49
• TPSA: 288.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.21
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate (CID 155453473) is (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)C3CCC(C(=O)ON4C(=O)CCC4O)CC3)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is ATKSNWWEWZVSLT-KMZDVFHCSA-N. The full InChI is InChI=1S/C60H63N9O14/c1-79-48-22-42-44(61-26-40-20-37-7-3-5-9-46(37)67(40)58(42)76)24-50(48)81-31-33-17-34(32-82-51-25-45-43(23-49(51)80-2)59(77)68-41(27-62-45)21-38-8-4-6-10-47(38)68)19-39(18-33)66-54(72)30-64-52(70)28-63-53(71)29-65-57(75)35-11-13-36(14-12-35)60(78)83-69-55(73)15-16-56(69)74/h3-10,17-19,22-26,35-36,40-41,55,59,62,73,77H,11-16,20-21,27-32H2,1-2H3,(H,63,71)(H,64,70)(H,65,75)(H,66,72)/t35?,36?,40-,41-,55?,59?/m0/s1.

What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?

(2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 1134.21 g/mol, XLogP of 4.49, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 4-[[2-[[2-[[2-[3-[[(12aS)-6-hydroxy-8-methoxy-11,12,12a,13-tetrahydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155453473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).