2-[[5-[[(2S,5R)-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-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[5-[[(2S,5R)-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-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[5-[[(2S,5R)-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-sulfonic acid

2-[[5-[[(2S,5R)-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-sulfonic acid (PubChem CID 162288514) has the molecular formula C64H76N6O12S3 and a molecular weight of 1217.54 g/mol. Its IUPAC name is 2-[[5-[[(2S,5R)-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-sulfonic acid.

Molecular Properties

Compound Name	2-[[5-[[(2S,5R)-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-sulfonic acid
PubChem CID	162288514
Molecular Formula	C64H76N6O12S3
Molecular Weight	1217.54 g/mol
Exact Mass	1216.47
IUPAC Name	2-[[5-[[(2S,5R)-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-sulfonic acid
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)O
InChI	InChI=1S/C64H76N6O12S3/c1-11-54(71)59(85(77,78)79)24-39(4)83-84-64(6,7)21-20-60(73)65-40(5)55(72)23-38(3)61(74)66-45-26-41(35-81-56-31-52-48(22-37(56)2)62(75)69-46(33-67(52)8)28-43-16-12-14-18-50(43)69)25-42(27-45)36-82-58-32-53-49(30-57(58)80-10)63(76)70-47(34-68(53)9)29-44-17-13-15-19-51(44)70/h12-19,22,25-27,30-32,38-40,46-47,59H,11,20-21,23-24,28-29,33-36H2,1-10H3,(H,65,73)(H,66,74)(H,77,78,79)/t38-,39?,40+,46+,47+,59?/m1/s1
InChIKey	DMSCIGFLNFTZNB-RLOVQNNWSA-N
XLogP	10.20
TPSA	221.50 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	24
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.54
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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_2', 'substructure': 'N/A'}

Analyze 2-[[5-[[(2S,5R)-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-sulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2S,5R)-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-sulfonic acid?

The IUPAC name of 2-[[5-[[(2S,5R)-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-sulfonic acid (CID 162288514) is 2-[[5-[[(2S,5R)-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-sulfonic acid.

What is the SMILES notation for 2-[[5-[[(2S,5R)-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-sulfonic acid?

The canonical SMILES for 2-[[5-[[(2S,5R)-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-sulfonic acid 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)O.

What is the InChIKey of 2-[[5-[[(2S,5R)-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-sulfonic acid?

The InChIKey is DMSCIGFLNFTZNB-RLOVQNNWSA-N. The full InChI is InChI=1S/C64H76N6O12S3/c1-11-54(71)59(85(77,78)79)24-39(4)83-84-64(6,7)21-20-60(73)65-40(5)55(72)23-38(3)61(74)66-45-26-41(35-81-56-31-52-48(22-37(56)2)62(75)69-46(33-67(52)8)28-43-16-12-14-18-50(43)69)25-42(27-45)36-82-58-32-53-49(30-57(58)80-10)63(76)70-47(34-68(53)9)29-44-17-13-15-19-51(44)70/h12-19,22,25-27,30-32,38-40,46-47,59H,11,20-21,23-24,28-29,33-36H2,1-10H3,(H,65,73)(H,66,74)(H,77,78,79)/t38-,39?,40+,46+,47+,59?/m1/s1.

What are the key properties of 2-[[5-[[(2S,5R)-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-sulfonic acid?

Where does this data come from?

All data for 2-[[5-[[(2S,5R)-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-sulfonic acid is sourced from PubChem (CID 162288514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).