(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

C58H60N8O13 — CID 164803645

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (PubChem CID 164803645) has the molecular formula C58H60N8O13 and a molecular weight of 1077.16 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 164803645
• Molecular Formula: C58H60N8O13
• Molecular Weight: 1077.16 g/mol
• Exact Mass: 1076.43
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)c1)NC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C58H60N8O13/c1-32(61-51(67)15-9-10-16-54(70)79-66-52(68)17-18-53(66)69)55(71)62-33(2)56(72)63-38-20-34(30-77-49-26-43-41(24-47(49)75-3)57(73)64-39(28-59-43)22-36-11-5-7-13-45(36)64)19-35(21-38)31-78-50-27-44-42(25-48(50)76-4)58(74)65-40(29-60-44)23-37-12-6-8-14-46(37)65/h5-8,11-14,19-21,24-27,32-33,39-40,59-60H,9-10,15-18,22-23,28-31H2,1-4H3,(H,61,67)(H,62,71)(H,63,72)/t32-,33-,39-,40-/m0/s1
• InChIKey: HKZWHFMXMAUAHH-RUUJEGCPSA-N
• XLogP: 5.97
• TPSA: 252.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.16
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (CID 164803645) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)c1)NC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The InChIKey is HKZWHFMXMAUAHH-RUUJEGCPSA-N. The full InChI is InChI=1S/C58H60N8O13/c1-32(61-51(67)15-9-10-16-54(70)79-66-52(68)17-18-53(66)69)55(71)62-33(2)56(72)63-38-20-34(30-77-49-26-43-41(24-47(49)75-3)57(73)64-39(28-59-43)22-36-11-5-7-13-45(36)64)19-35(21-38)31-78-50-27-44-42(25-48(50)76-4)58(74)65-40(29-60-44)23-37-12-6-8-14-46(37)65/h5-8,11-14,19-21,24-27,32-33,39-40,59-60H,9-10,15-18,22-23,28-31H2,1-4H3,(H,61,67)(H,62,71)(H,63,72)/t32-,33-,39-,40-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1077.16 g/mol, XLogP of 5.97, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 164803645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).