N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide

C61H69N7O10S3 — CID 162272075

About N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide

N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide (PubChem CID 162272075) has the molecular formula C61H69N7O10S3 and a molecular weight of 1156.46 g/mol. Its IUPAC name is N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide
• PubChem CID: 162272075
• Molecular Formula: C61H69N7O10S3
• Molecular Weight: 1156.46 g/mol
• Exact Mass: 1155.43
• IUPAC Name: N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4C)cc(NC(=O)CCC(C)(C)SSCCCC(=O)NCCN3C(=O)CC(SC)C3=O)c1)N(C)C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C61H69N7O10S3/c1-61(2,81-80-22-12-17-55(69)62-20-21-66-57(71)32-54(79-7)60(66)74)19-18-56(70)63-41-24-37(35-77-52-30-48-44(28-50(52)75-5)58(72)67-42(33-64(48)3)26-39-13-8-10-15-46(39)67)23-38(25-41)36-78-53-31-49-45(29-51(53)76-6)59(73)68-43(34-65(49)4)27-40-14-9-11-16-47(40)68/h8-11,13-16,23-25,28-31,42-43,54H,12,17-22,26-27,32-36H2,1-7H3,(H,62,69)(H,63,70)/t42-,43-,54?/m0/s1
• InChIKey: ILPZRECXTQZCEJ-XWJZSQHTSA-N
• XLogP: 9.17
• TPSA: 179.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.46
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide?

The IUPAC name of N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide (CID 162272075) is N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide.

What is the SMILES notation for N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide?

The canonical SMILES for N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4C)cc(NC(=O)CCC(C)(C)SSCCCC(=O)NCCN3C(=O)CC(SC)C3=O)c1)N(C)C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide?

The InChIKey is ILPZRECXTQZCEJ-XWJZSQHTSA-N. The full InChI is InChI=1S/C61H69N7O10S3/c1-61(2,81-80-22-12-17-55(69)62-20-21-66-57(71)32-54(79-7)60(66)74)19-18-56(70)63-41-24-37(35-77-52-30-48-44(28-50(52)75-5)58(72)67-42(33-64(48)3)26-39-13-8-10-15-46(39)67)23-38(25-41)36-78-53-31-49-45(29-51(53)76-6)59(73)68-43(34-65(49)4)27-40-14-9-11-16-47(40)68/h8-11,13-16,23-25,28-31,42-43,54H,12,17-22,26-27,32-36H2,1-7H3,(H,62,69)(H,63,70)/t42-,43-,54?/m0/s1.

What are the key properties of N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide?

N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide has a molecular weight of 1156.46 g/mol, XLogP of 9.17, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]disulfanyl]pentanamide is sourced from PubChem (CID 162272075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).