4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

C53H65BN4O24 — CID 169275963

IUPAC4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
SMILESCOC(=O)[C@H]1OC(Oc2ccc(COC(=O)N3c4cc(OCCCC(=O)O)c(OC)cc4C(=O)N4C=C(c5ccc(OC)cc5)C[C@H]4C3O)cc2C(=O)NCCOCCOCCONB(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C53H65BN4O24/c1-29(59)78-44-45(79-30(2)60)47(80-31(3)61)52(82-46(44)51(67)72-7)81-40-15-10-32(23-37(40)48(64)55-16-18-73-19-20-74-21-22-77-56-54(4)69)28-76-53(68)58-38-26-42(75-17-8-9-43(62)63)41(71-6)25-36(38)49(65)57-27-34(24-39(57)50(58)66)33-11-13-35(70-5)14-12-33/h10-15,23,25-27,39,44-47,50,52,56,66,69H,8-9,16-22,24,28H2,1-7H3,(H,55,64)(H,62,63)/t39-,44-,45-,46-,47+,50?,52?/m0/s1
InChIKeyKWBNYXPMAAUHOL-IVOTXHAXSA-N
MW1152.92 g/mol
LogP2.14
Rot. Bonds28

About 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (PubChem CID 169275963) has the molecular formula C53H65BN4O24 and a molecular weight of 1152.92 g/mol. Its IUPAC name is 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
PubChem CID169275963
Molecular FormulaC53H65BN4O24
Molecular Weight1152.92 g/mol
Exact Mass1152.41
IUPAC Name4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
SMILESCOC(=O)[C@H]1OC(Oc2ccc(COC(=O)N3c4cc(OCCCC(=O)O)c(OC)cc4C(=O)N4C=C(c5ccc(OC)cc5)C[C@H]4C3O)cc2C(=O)NCCOCCOCCONB(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C53H65BN4O24/c1-29(59)78-44-45(79-30(2)60)47(80-31(3)61)52(82-46(44)51(67)72-7)81-40-15-10-32(23-37(40)48(64)55-16-18-73-19-20-74-21-22-77-56-54(4)69)28-76-53(68)58-38-26-42(75-17-8-9-43(62)63)41(71-6)25-36(38)49(65)57-27-34(24-39(57)50(58)66)33-11-13-35(70-5)14-12-33/h10-15,23,25-27,39,44-47,50,52,56,66,69H,8-9,16-22,24,28H2,1-7H3,(H,55,64)(H,62,63)/t39-,44-,45-,46-,47+,50?,52?/m0/s1
InChIKeyKWBNYXPMAAUHOL-IVOTXHAXSA-N
XLogP2.14
TPSA347.78 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.92
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(6aS)-6-hydroxy-2-methoxy-8-methylidene-5-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethylcarbamoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 169275984
[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-11-oxo-3-(4-oxo-4-prop-2-enoxybutoxy)-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 169275970
N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid
CID 169275890
[4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-6,6a,7,9-tetrahydropyrrolo[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 165051333
N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
CID 169275846
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176869885
(2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139485327
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 174021794
(2S,3S,4S,5R,6S)-6-[4-[[(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]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 129180433
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169275875
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[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-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176842486
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 177273715

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid (CID 169275963) is 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is COC(=O)[C@H]1OC(Oc2ccc(COC(=O)N3c4cc(OCCCC(=O)O)c(OC)cc4C(=O)N4C=C(c5ccc(OC)cc5)C[C@H]4C3O)cc2C(=O)NCCOCCOCCONB(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
The InChIKey is KWBNYXPMAAUHOL-IVOTXHAXSA-N. The full InChI is InChI=1S/C53H65BN4O24/c1-29(59)78-44-45(79-30(2)60)47(80-31(3)61)52(82-46(44)51(67)72-7)81-40-15-10-32(23-37(40)48(64)55-16-18-73-19-20-74-21-22-77-56-54(4)69)28-76-53(68)58-38-26-42(75-17-8-9-43(62)63)41(71-6)25-36(38)49(65)57-27-34(24-39(57)50(58)66)33-11-13-35(70-5)14-12-33/h10-15,23,25-27,39,44-47,50,52,56,66,69H,8-9,16-22,24,28H2,1-7H3,(H,55,64)(H,62,63)/t39-,44-,45-,46-,47+,50?,52?/m0/s1.
What are the key properties of 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid?
4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid has a molecular weight of 1152.92 g/mol, XLogP of 2.14, 28 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid is sourced from PubChem (CID 169275963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).