methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate

C65H78N6O12S3 — CID 162288525

About methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate

methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate (PubChem CID 162288525) has the molecular formula C65H78N6O12S3 and a molecular weight of 1231.57 g/mol. Its IUPAC name is methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
• PubChem CID: 162288525
• Molecular Formula: C65H78N6O12S3
• Molecular Weight: 1231.57 g/mol
• Exact Mass: 1230.48
• IUPAC Name: methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
• SMILES: CCC(=O)C(CC(C)SSC(C)(C)CCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1)S(=O)(=O)OC
• InChI: InChI=1S/C65H78N6O12S3/c1-12-55(72)60(86(78,79)81-11)25-40(4)84-85-65(6,7)22-21-61(74)66-41(5)56(73)24-39(3)62(75)67-46-27-42(36-82-57-32-53-49(23-38(57)2)63(76)70-47(34-68(53)8)29-44-17-13-15-19-51(44)70)26-43(28-46)37-83-59-33-54-50(31-58(59)80-10)64(77)71-48(35-69(54)9)30-45-18-14-16-20-52(45)71/h13-20,23,26-28,31-33,39-41,47-48,60H,12,21-22,24-25,29-30,34-37H2,1-11H3,(H,66,74)(H,67,75)/t39-,40?,41-,47-,48-,60?/m0/s1
• InChIKey: YNNKIXADFHHQNS-PFMQSPDXSA-N
• XLogP: 10.29
• TPSA: 210.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.57
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The IUPAC name of methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate (CID 162288525) is methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate.

What is the SMILES notation for methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The canonical SMILES for methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate is CCC(=O)C(CC(C)SSC(C)(C)CCC(=O)N[C@@H](C)C(=O)C[C@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3C)c1)S(=O)(=O)OC.

What is the InChIKey of methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

The InChIKey is YNNKIXADFHHQNS-PFMQSPDXSA-N. The full InChI is InChI=1S/C65H78N6O12S3/c1-12-55(72)60(86(78,79)81-11)25-40(4)84-85-65(6,7)22-21-61(74)66-41(5)56(73)24-39(3)62(75)67-46-27-42(36-82-57-32-53-49(23-38(57)2)63(76)70-47(34-68(53)8)29-44-17-13-15-19-51(44)70)26-43(28-46)37-83-59-33-54-50(31-58(59)80-10)64(77)71-48(35-69(54)9)30-45-18-14-16-20-52(45)71/h13-20,23,26-28,31-33,39-41,47-48,60H,12,21-22,24-25,29-30,34-37H2,1-11H3,(H,66,74)(H,67,75)/t39-,40?,41-,47-,48-,60?/m0/s1.

What are the key properties of methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate?

methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate has a molecular weight of 1231.57 g/mol, XLogP of 10.29, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate is sourced from PubChem (CID 162288525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).