3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 146613748) has the molecular formula C56H73N7O17S and a molecular weight of 1148.30 g/mol. Its IUPAC name is 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

Compound Name	3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
PubChem CID	146613748
Molecular Formula	C56H73N7O17S
Molecular Weight	1148.30 g/mol
Exact Mass	1147.48
IUPAC Name	3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILES	COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1C(O)N3C(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOC(C)(C)CO)C(C)C)cc1)NC(S(=O)(=O)O)C1CC(C)=CN1C2=O
InChI	InChI=1S/C56H73N7O17S/c1-31(2)48(60-47(65)17-20-80-56(6,7)30-64)50(67)57-34(5)49(66)58-36-15-13-35(14-16-36)29-79-55(71)63-40-26-46(44(76-9)24-38(40)53(69)62-28-33(4)22-42(62)54(63)70)78-19-12-10-11-18-77-45-25-39-37(23-43(45)75-8)52(68)61-27-32(3)21-41(61)51(59-39)81(72,73)74/h13-16,23-28,31,34,41-42,48,51,54,59,64,70H,10-12,17-22,29-30H2,1-9H3,(H,57,67)(H,58,66)(H,60,65)(H,72,73,74)
InChIKey	PWFLGHSJGWRRFF-UHFFFAOYSA-N
XLogP	5.44
TPSA	310.47 Å²
H-Bond Donors	7
H-Bond Acceptors	17
Rotatable Bonds	24
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.30
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic 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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The IUPAC name of 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 146613748) is 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

What is the SMILES notation for 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The canonical SMILES for 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1C(O)N3C(=O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOC(C)(C)CO)C(C)C)cc1)NC(S(=O)(=O)O)C1CC(C)=CN1C2=O.

What is the InChIKey of 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The InChIKey is PWFLGHSJGWRRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H73N7O17S/c1-31(2)48(60-47(65)17-20-80-56(6,7)30-64)50(67)57-34(5)49(66)58-36-15-13-35(14-16-36)29-79-55(71)63-40-26-46(44(76-9)24-38(40)53(69)62-28-33(4)22-42(62)54(63)70)78-19-12-10-11-18-77-45-25-39-37(23-43(45)75-8)52(68)61-27-32(3)21-41(61)51(59-39)81(72,73)74/h13-16,23-28,31,34,41-42,48,51,54,59,64,70H,10-12,17-22,29-30H2,1-9H3,(H,57,67)(H,58,66)(H,60,65)(H,72,73,74).

What are the key properties of 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

Where does this data come from?

All data for 3-[5-[[6-hydroxy-5-[[4-[2-[[2-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 146613748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).