N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide

C48H62N8O10 — CID 158108543

IUPACN-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide
SMILESC=C1C[C@H]2CN(C(=O)CCC(=O)[C@@H](NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c3cc(OCCCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C48H62N8O10/c1-30(2)46(52-44(58)12-16-63-18-19-64-17-13-51-53-49)40(57)10-11-45(59)56-29-35-21-32(4)28-55(35)48(61)37-23-42(62-6)43(25-39(37)56)66-15-9-7-8-14-65-41-24-38-36(22-33(41)5)47(60)54-27-31(3)20-34(54)26-50-38/h22-26,30,34-35,46H,3-4,7-21,27-29H2,1-2,5-6H3,(H,52,58)/t34-,35-,46-/m0/s1
InChIKeyFQDFJRAJLNSSCJ-QNPCVHAMSA-N
MW911.07 g/mol
LogP6.46
Rot. Bonds24

About N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide

N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide (PubChem CID 158108543) has the molecular formula C48H62N8O10 and a molecular weight of 911.07 g/mol. Its IUPAC name is N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide.

Molecular Properties

Compound NameN-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide
PubChem CID158108543
Molecular FormulaC48H62N8O10
Molecular Weight911.07 g/mol
Exact Mass910.46
IUPAC NameN-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide
SMILESC=C1C[C@H]2CN(C(=O)CCC(=O)[C@@H](NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c3cc(OCCCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C48H62N8O10/c1-30(2)46(52-44(58)12-16-63-18-19-64-17-13-51-53-49)40(57)10-11-45(59)56-29-35-21-32(4)28-55(35)48(61)37-23-42(62-6)43(25-39(37)56)66-15-9-7-8-14-65-41-24-38-36(22-33(41)5)47(60)54-27-31(3)20-34(54)26-50-38/h22-26,30,34-35,46H,3-4,7-21,27-29H2,1-2,5-6H3,(H,52,58)/t34-,35-,46-/m0/s1
InChIKeyFQDFJRAJLNSSCJ-QNPCVHAMSA-N
XLogP6.46
TPSA214.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.07
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide with MolForge

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Related Compounds

(6aS)-3-[5-[[(6aS)-5-[3-(2-azidoethoxy)propanoyl]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 170153220
N-[2-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
CID 166770254
N-[2-[2-[3-[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-3-oxopropoxy]ethoxy]ethyl]-2,3-dibromobutanamide
CID 163410633
N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
CID 146421459
3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 164799599
2-(propan-2-yldisulfanyl)ethyl (6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 161413961
3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-5-propan-2-yl-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 172576588
dimethyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
CID 164956742
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
(7S)-8-cyclopropyl-14-methoxy-13-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-10-methyl-5-methylidene-3,10-diazatricyclo[9.4.0.03,7]pentadeca-1(15),11,13-trien-2-one
CID 134533901

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide?
The IUPAC name of N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide (CID 158108543) is N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide.
What is the SMILES notation for N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide?
The canonical SMILES for N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide is C=C1C[C@H]2CN(C(=O)CCC(=O)[C@@H](NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c3cc(OCCCCCOc4cc5c(cc4C)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1.
What is the InChIKey of N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide?
The InChIKey is FQDFJRAJLNSSCJ-QNPCVHAMSA-N. The full InChI is InChI=1S/C48H62N8O10/c1-30(2)46(52-44(58)12-16-63-18-19-64-17-13-51-53-49)40(57)10-11-45(59)56-29-35-21-32(4)28-55(35)48(61)37-23-42(62-6)43(25-39(37)56)66-15-9-7-8-14-65-41-24-38-36(22-33(41)5)47(60)54-27-31(3)20-34(54)26-50-38/h22-26,30,34-35,46H,3-4,7-21,27-29H2,1-2,5-6H3,(H,52,58)/t34-,35-,46-/m0/s1.
What are the key properties of N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide?
N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide has a molecular weight of 911.07 g/mol, XLogP of 6.46, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-[(6aS)-3-[5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-methyl-4,7-dioxoheptan-3-yl]-3-[2-(2-azidoethoxy)ethoxy]propanamide is sourced from PubChem (CID 158108543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).