N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide

C54H64N6O10S2 — CID 146653158

IUPACN-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide
SMILESC=C1/C=C\CCC(O)Nc2cc(OCc3cc(COc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4CN5)cc(NC(=O)[C@H](C)NC(=O)CCC(C)(C)SSCCCC(C)=O)c3)c(OC)cc2C(=O)N1
InChIInChI=1S/C54H64N6O10S2/c1-32-13-8-11-17-49(62)59-43-28-48(45(67-6)25-40(43)52(65)56-32)70-31-36-21-35(22-38(23-36)58-51(64)34(3)57-50(63)18-19-54(4,5)72-71-20-12-14-33(2)61)30-69-47-27-42-41(26-46(47)68-7)53(66)60-39(29-55-42)24-37-15-9-10-16-44(37)60/h8-10,13,15-16,21-23,25-28,34,39,49,55,59,62H,1,11-12,14,17-20,24,29-31H2,2-7H3,(H,56,65)(H,57,63)(H,58,64)/b13-8-/t34-,39-,49?/m0/s1
InChIKeyCHHWGCHIFCXNAR-IDXPKSMXSA-N
MW1021.27 g/mol
LogP8.94
Rot. Bonds20

About N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide

N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide (PubChem CID 146653158) has the molecular formula C54H64N6O10S2 and a molecular weight of 1021.27 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide
PubChem CID146653158
Molecular FormulaC54H64N6O10S2
Molecular Weight1021.27 g/mol
Exact Mass1020.41
IUPAC NameN-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide
SMILESC=C1/C=C\CCC(O)Nc2cc(OCc3cc(COc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4CN5)cc(NC(=O)[C@H](C)NC(=O)CCC(C)(C)SSCCCC(C)=O)c3)c(OC)cc2C(=O)N1
InChIInChI=1S/C54H64N6O10S2/c1-32-13-8-11-17-49(62)59-43-28-48(45(67-6)25-40(43)52(65)56-32)70-31-36-21-35(22-38(23-36)58-51(64)34(3)57-50(63)18-19-54(4,5)72-71-20-12-14-33(2)61)30-69-47-27-42-41(26-46(47)68-7)53(66)60-39(29-55-42)24-37-15-9-10-16-44(37)60/h8-10,13,15-16,21-23,25-28,34,39,49,55,59,62H,1,11-12,14,17-20,24,29-31H2,2-7H3,(H,56,65)(H,57,63)(H,58,64)/b13-8-/t34-,39-,49?/m0/s1
InChIKeyCHHWGCHIFCXNAR-IDXPKSMXSA-N
XLogP8.94
TPSA205.89 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 58.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

Analyze N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide with MolForge

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Related Compounds

N-[(2S)-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]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide
CID 129191198
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-methyl-4-methylsulfanylpentanamide
CID 129191124
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 146613681
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(ethenoxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-oxoheptanamide
CID 155018322
N-[(2S)-1-[[(2S)-1-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxoheptanamide
CID 129191129
methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 126497058
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 164803645
N-[(2S)-1-[[1-[3-[[2-methoxy-4-methyl-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134445040
N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-oxo-4-(pentan-3-ylamino)butyl]disulfanyl]butanamide
CID 145028812
(2S)-N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methoxymethyl)anilino]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 166959678
N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanamide
CID 145028854
4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide
CID 145028666

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide?
The IUPAC name of N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide (CID 146653158) is N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide.
What is the SMILES notation for N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide?
The canonical SMILES for N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide is C=C1/C=C\CCC(O)Nc2cc(OCc3cc(COc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4CN5)cc(NC(=O)[C@H](C)NC(=O)CCC(C)(C)SSCCCC(C)=O)c3)c(OC)cc2C(=O)N1.
What is the InChIKey of N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide?
The InChIKey is CHHWGCHIFCXNAR-IDXPKSMXSA-N. The full InChI is InChI=1S/C54H64N6O10S2/c1-32-13-8-11-17-49(62)59-43-28-48(45(67-6)25-40(43)52(65)56-32)70-31-36-21-35(22-38(23-36)58-51(64)34(3)57-50(63)18-19-54(4,5)72-71-20-12-14-33(2)61)30-69-47-27-42-41(26-46(47)68-7)53(66)60-39(29-55-42)24-37-15-9-10-16-44(37)60/h8-10,13,15-16,21-23,25-28,34,39,49,55,59,62H,1,11-12,14,17-20,24,29-31H2,2-7H3,(H,56,65)(H,57,63)(H,58,64)/b13-8-/t34-,39-,49?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide?
N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide has a molecular weight of 1021.27 g/mol, XLogP of 8.94, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(6Z)-3-hydroxy-13-methoxy-8-methylidene-10-oxo-2,9-diazabicyclo[9.4.0]pentadeca-1(15),6,11,13-tetraen-14-yl]oxymethyl]anilino]-1-oxopropan-2-yl]-4-methyl-4-(4-oxopentyldisulfanyl)pentanamide is sourced from PubChem (CID 146653158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).