4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide

C59H67N9O12S2 — CID 145028666

About 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide

4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide (PubChem CID 145028666) has the molecular formula C59H67N9O12S2 and a molecular weight of 1158.37 g/mol. Its IUPAC name is 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide
• PubChem CID: 145028666
• Molecular Formula: C59H67N9O12S2
• Molecular Weight: 1158.37 g/mol
• Exact Mass: 1157.44
• IUPAC Name: 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3[C@@H](O)N4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(C)(C)SSC(C)CCC(N)=O)c1)NCC1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C59H67N9O12S2/c1-33(14-15-51(60)69)81-82-59(2,3)17-16-52(70)62-28-53(71)63-29-54(72)64-30-55(73)65-38-19-34(31-79-49-25-42-40(23-47(49)77-4)57(75)67-39(27-61-42)21-36-10-6-8-12-44(36)67)18-35(20-38)32-80-50-26-43-41(24-48(50)78-5)58(76)68-45-13-9-7-11-37(45)22-46(68)56(74)66-43/h6-13,18-20,23-26,33,39,46,56,61,66,74H,14-17,21-22,27-32H2,1-5H3,(H2,60,69)(H,62,70)(H,63,71)(H,64,72)(H,65,73)/t33?,39?,46?,56-/m1/s1
• InChIKey: UUAYWDPJHIQZKY-UWENJQBLSA-N
• XLogP: 6.06
• TPSA: 281.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.37
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide?

The IUPAC name of 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide (CID 145028666) is 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide.

What is the SMILES notation for 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide?

The canonical SMILES for 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3[C@@H](O)N4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(C)(C)SSC(C)CCC(N)=O)c1)NCC1Cc3ccccc3N1C2=O.

What is the InChIKey of 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide?

The InChIKey is UUAYWDPJHIQZKY-UWENJQBLSA-N. The full InChI is InChI=1S/C59H67N9O12S2/c1-33(14-15-51(60)69)81-82-59(2,3)17-16-52(70)62-28-53(71)63-29-54(72)64-30-55(73)65-38-19-34(31-79-49-25-42-40(23-47(49)77-4)57(75)67-39(27-61-42)21-36-10-6-8-12-44(36)67)18-35(20-38)32-80-50-26-43-41(24-48(50)78-5)58(76)68-45-13-9-7-11-37(45)22-46(68)56(74)66-43/h6-13,18-20,23-26,33,39,46,56,61,66,74H,14-17,21-22,27-32H2,1-5H3,(H2,60,69)(H,62,70)(H,63,71)(H,64,72)(H,65,73)/t33?,39?,46?,56-/m1/s1.

What are the key properties of 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide?

4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 1158.37 g/mol, XLogP of 6.06, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 145028666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).