(2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate

(2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (PubChem CID 161118945) has the molecular formula C118H131N9O20S5 and a molecular weight of 2155.72 g/mol. Its IUPAC name is (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

Molecular Properties

Compound Name	(2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
PubChem CID	161118945
Molecular Formula	C118H131N9O20S5
Molecular Weight	2155.72 g/mol
Exact Mass	2153.81
IUPAC Name	(2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
SMILES	CNC(=O)C(CCSSC(C)(C)CCC(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)CCCSSC(C)(C)CCC(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
InChI	InChI=1S/C59H65N5O11S3.C59H66N4O9S2/c1-35-23-47-48(61-32-44-28-41-13-9-11-15-50(41)64(44)58(47)69)31-51(35)74-33-37-24-38(34-75-53-29-39-16-17-43-27-40-12-8-10-14-49(40)63(43)57(68)46(39)30-52(53)72-6)26-42(25-37)62-55(66)36(2)22-45(65)18-20-59(3,4)77-76-21-19-54(56(67)60-5)78(70,71)73-7;1-35-23-46-42(29-51(65)50-28-41-13-8-10-15-49(41)63(50)58(46)69)31-52(35)71-33-37-24-38(26-43(25-37)61-56(67)36(2)22-45(64)19-20-59(3,4)74-73-21-11-16-55(66)60-5)34-72-54-30-39-17-18-44-27-40-12-7-9-14-48(40)62(44)57(68)47(39)32-53(54)70-6/h8-15,23-26,29-32,36,43-44,54H,16-22,27-28,33-34H2,1-7H3,(H,60,67)(H,62,66);7-10,12-15,23-26,30-32,36,44,50-51,65H,11,16-22,27-29,33-34H2,1-6H3,(H,60,66)(H,61,67)/t36-,43-,44+,54?;36-,44-,50+,51?/m11/s1
InChIKey	UKRRQUJISJKXQI-ZYWRQBRRSA-N
XLogP	20.09
TPSA	363.12 Å²
H-Bond Donors	5
H-Bond Acceptors	25
Rotatable Bonds	42
Heavy Atoms	152
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.72
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

The IUPAC name of (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (CID 161118945) is (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

What is the SMILES notation for (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

The canonical SMILES for (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is CNC(=O)C(CCSSC(C)(C)CCC(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.CNC(=O)CCCSSC(C)(C)CCC(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

The InChIKey is UKRRQUJISJKXQI-ZYWRQBRRSA-N. The full InChI is InChI=1S/C59H65N5O11S3.C59H66N4O9S2/c1-35-23-47-48(61-32-44-28-41-13-9-11-15-50(41)64(44)58(47)69)31-51(35)74-33-37-24-38(34-75-53-29-39-16-17-43-27-40-12-8-10-14-49(40)63(43)57(68)46(39)30-52(53)72-6)26-42(25-37)62-55(66)36(2)22-45(65)18-20-59(3,4)77-76-21-19-54(56(67)60-5)78(70,71)73-7;1-35-23-46-42(29-51(65)50-28-41-13-8-10-15-49(41)63(50)58(46)69)31-52(35)71-33-37-24-38(26-43(25-37)61-56(67)36(2)22-45(64)19-20-59(3,4)74-73-21-11-16-55(66)60-5)34-72-54-30-39-17-18-44-27-40-12-7-9-14-48(40)62(44)57(68)47(39)32-53(54)70-6/h8-15,23-26,29-32,36,43-44,54H,16-22,27-28,33-34H2,1-7H3,(H,60,67)(H,62,66);7-10,12-15,23-26,30-32,36,44,50-51,65H,11,16-22,27-29,33-34H2,1-6H3,(H,60,66)(H,61,67)/t36-,43-,44+,54?;36-,44-,50+,51?/m11/s1.

What are the key properties of (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

Where does this data come from?

All data for (2R)-N-[3-[[(12aS)-12-hydroxy-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-2,7-dimethyl-7-[[4-(methylamino)-4-oxobutyl]disulfanyl]-4-oxooctanamide;methyl 4-[[(7R)-8-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,7-dimethyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is sourced from PubChem (CID 161118945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).