[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane

C85H124N6O13Si2 — CID 157079694

About [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane

[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane (PubChem CID 157079694) has the molecular formula C85H124N6O13Si2 and a molecular weight of 1494.13 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane
• PubChem CID: 157079694
• Molecular Formula: C85H124N6O13Si2
• Molecular Weight: 1494.13 g/mol
• Exact Mass: 1492.88
• IUPAC Name: [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane
• SMILES: C.C.C/C=C/C1=CN2C(=O)c3cc(C)c(C)cc3N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC)C(C)C)cc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.C/C=C/C1=CN2C(=O)c3cc(C)c(O)cc3N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC)C(C)C)cc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
• InChI: InChI=1S/C42H59N3O6Si.C41H57N3O7Si.2CH4/c1-13-15-32-22-36-40(51-52(11,12)42(8,9)10)45(35-21-28(6)27(5)20-34(35)39(48)44(36)24-32)41(49)50-25-31-18-16-30(17-19-31)23-37(46)29(7)43-38(47)33(14-2)26(3)4;1-12-14-30-20-34-39(51-52(10,11)41(7,8)9)44(33-22-35(45)26(5)19-32(33)38(48)43(34)23-30)40(49)50-24-29-17-15-28(16-18-29)21-36(46)27(6)42-37(47)31(13-2)25(3)4;;/h13,15-21,24,26,29,33,36,40H,14,22-23,25H2,1-12H3,(H,43,47);12,14-19,22-23,25,27,31,34,39,45H,13,20-21,24H2,1-11H3,(H,42,47);2*1H4/b15-13+;14-12+;;/t29-,33-,36-,40-;27-,31-,34-,39-;;/m00../s1
• InChIKey: ADJSTSMGVHDVHB-AERMUVJUSA-N
• XLogP: 18.23
• TPSA: 230.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.13
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane?

The IUPAC name of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane (CID 157079694) is [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane?

The canonical SMILES for [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane is C.C.C/C=C/C1=CN2C(=O)c3cc(C)c(C)cc3N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC)C(C)C)cc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.C/C=C/C1=CN2C(=O)c3cc(C)c(O)cc3N(C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC)C(C)C)cc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane?

The InChIKey is ADJSTSMGVHDVHB-AERMUVJUSA-N. The full InChI is InChI=1S/C42H59N3O6Si.C41H57N3O7Si.2CH4/c1-13-15-32-22-36-40(51-52(11,12)42(8,9)10)45(35-21-28(6)27(5)20-34(35)39(48)44(36)24-32)41(49)50-25-31-18-16-30(17-19-31)23-37(46)29(7)43-38(47)33(14-2)26(3)4;1-12-14-30-20-34-39(51-52(10,11)41(7,8)9)44(33-22-35(45)26(5)19-32(33)38(48)43(34)23-30)40(49)50-24-29-17-15-28(16-18-29)21-36(46)27(6)42-37(47)31(13-2)25(3)4;;/h13,15-21,24,26,29,33,36,40H,14,22-23,25H2,1-12H3,(H,43,47);12,14-19,22-23,25,27,31,34,39,45H,13,20-21,24H2,1-11H3,(H,42,47);2*1H4/b15-13+;14-12+;;/t29-,33-,36-,40-;27-,31-,34-,39-;;/m00../s1.

What are the key properties of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane?

[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane has a molecular weight of 1494.13 g/mol, XLogP of 18.23, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;methane is sourced from PubChem (CID 157079694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).