(2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide

(2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide (PubChem CID 158144565) has the molecular formula C64H74N4O10S2 and a molecular weight of 1123.45 g/mol. Its IUPAC name is (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide.

Molecular Properties

Compound Name	(2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide
PubChem CID	158144565
Molecular Formula	C64H74N4O10S2
Molecular Weight	1123.45 g/mol
Exact Mass	1122.48
IUPAC Name	(2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide
SMILES	CCC(=O)CCC(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]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
InChI	InChI=1S/C64H74N4O10S2/c1-9-49(69)21-18-39(4)79-80-64(6,7)23-22-60(72)65-40(5)55(70)25-38(3)61(73)66-47-27-41(35-77-57-33-46-31-56(71)54-30-45-15-11-13-17-53(45)68(54)63(75)50(46)24-37(57)2)26-42(28-47)36-78-59-32-43-19-20-48-29-44-14-10-12-16-52(44)67(48)62(74)51(43)34-58(59)76-8/h10-17,24,26-28,32-34,38-40,48,54,56,71H,9,18-23,25,29-31,35-36H2,1-8H3,(H,65,72)(H,66,73)/t38-,39?,40+,48-,54+,56?/m1/s1
InChIKey	AWZLOGAJLVFJMU-OOJBTQOGSA-N
XLogP	11.29
TPSA	180.88 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	23
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.45
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide?

The IUPAC name of (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide (CID 158144565) is (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide?

The canonical SMILES for (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide is CCC(=O)CCC(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]2C(O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide?

The InChIKey is AWZLOGAJLVFJMU-OOJBTQOGSA-N. The full InChI is InChI=1S/C64H74N4O10S2/c1-9-49(69)21-18-39(4)79-80-64(6,7)23-22-60(72)65-40(5)55(70)25-38(3)61(73)66-47-27-41(35-77-57-33-46-31-56(71)54-30-45-15-11-13-17-53(45)68(54)63(75)50(46)24-37(57)2)26-42(28-47)36-78-59-32-43-19-20-48-29-44-14-10-12-16-52(44)67(48)62(74)51(43)34-58(59)76-8/h10-17,24,26-28,32-34,38-40,48,54,56,71H,9,18-23,25,29-31,35-36H2,1-8H3,(H,65,72)(H,66,73)/t38-,39?,40+,48-,54+,56?/m1/s1.

What are the key properties of (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide?

Where does this data come from?

All data for (2R,5S)-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-methyl-5-[[4-methyl-4-(5-oxoheptan-2-yldisulfanyl)pentanoyl]amino]-4-oxohexanamide is sourced from PubChem (CID 158144565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).