4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid

4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid (PubChem CID 144964484) has the molecular formula C67H84N6O13S3 and a molecular weight of 1277.64 g/mol. Its IUPAC name is 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name	4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid
PubChem CID	144964484
Molecular Formula	C67H84N6O13S3
Molecular Weight	1277.64 g/mol
Exact Mass	1276.53
IUPAC Name	4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid
SMILES	CCC(CC)(NC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)S(=O)(=O)O)C1CCCC1
InChI	InChI=1S/C67H84N6O13S3/c1-8-67(9-2,48-18-12-13-19-48)70-63(74)62(89(77,78)79)22-29-87-88-66(3,4)43-71(23-24-83-27-28-84-26-25-80-5)49-31-44(41-85-60-37-54-52(35-58(60)81-6)64(75)72-50(39-68-54)33-46-16-10-14-20-56(46)72)30-45(32-49)42-86-61-38-55-53(36-59(61)82-7)65(76)73-51(40-69-55)34-47-17-11-15-21-57(47)73/h10-11,14-17,20-21,30-32,35-39,48,50-51,62,69H,8-9,12-13,18-19,22-29,33-34,40-43H2,1-7H3,(H,70,74)(H,77,78,79)/t50-,51-,62?/m0/s1
InChIKey	HOJIREDXQIFSSJ-JDWKIHFISA-N
XLogP	11.30
TPSA	216.33 Å²
H-Bond Donors	3
H-Bond Acceptors	17
Rotatable Bonds	31
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.64
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid?

The IUPAC name of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid (CID 144964484) is 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid.

What is the SMILES notation for 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid?

The canonical SMILES for 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid is CCC(CC)(NC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)S(=O)(=O)O)C1CCCC1.

What is the InChIKey of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid?

The InChIKey is HOJIREDXQIFSSJ-JDWKIHFISA-N. The full InChI is InChI=1S/C67H84N6O13S3/c1-8-67(9-2,48-18-12-13-19-48)70-63(74)62(89(77,78)79)22-29-87-88-66(3,4)43-71(23-24-83-27-28-84-26-25-80-5)49-31-44(41-85-60-37-54-52(35-58(60)81-6)64(75)72-50(39-68-54)33-46-16-10-14-20-56(46)72)30-45(32-49)42-86-61-38-55-53(36-59(61)82-7)65(76)73-51(40-69-55)34-47-17-11-15-21-57(47)73/h10-11,14-17,20-21,30-32,35-39,48,50-51,62,69H,8-9,12-13,18-19,22-29,33-34,40-43H2,1-7H3,(H,70,74)(H,77,78,79)/t50-,51-,62?/m0/s1.

What are the key properties of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid?

Where does this data come from?

All data for 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(3-cyclopentylpentan-3-ylamino)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 144964484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).