[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C52H79N3O10Si2 — CID 163812284

IUPAC[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILESC=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C52H79N3O10Si2/c1-17-24-62-46(57)27-39(32(2)3)47(58)53-36(10)43(56)25-37-18-20-38(21-19-37)30-63-50(60)55-41-28-45(64-67(33(4)5,34(6)7)35(8)9)44(61-14)26-40(41)48(59)54-31-52(22-23-52)29-42(54)49(55)65-66(15,16)51(11,12)13/h17-21,26,28,32-36,39,42,49H,1,22-25,27,29-31H2,2-16H3,(H,53,58)/t36-,39-,42-,49?/m0/s1
InChIKeyUSMCTOGAYOXXAE-NUAJSSNUSA-N
MW962.39 g/mol
LogP10.76
Rot. Bonds20

About [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 163812284) has the molecular formula C52H79N3O10Si2 and a molecular weight of 962.39 g/mol. Its IUPAC name is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Name[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID163812284
Molecular FormulaC52H79N3O10Si2
Molecular Weight962.39 g/mol
Exact Mass961.53
IUPAC Name[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILESC=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C52H79N3O10Si2/c1-17-24-62-46(57)27-39(32(2)3)47(58)53-36(10)43(56)25-37-18-20-38(21-19-37)30-63-50(60)55-41-28-45(64-67(33(4)5,34(6)7)35(8)9)44(61-14)26-40(41)48(59)54-31-52(22-23-52)29-42(54)49(55)65-66(15,16)51(11,12)13/h17-21,26,28,32-36,39,42,49H,1,22-25,27,29-31H2,2-16H3,(H,53,58)/t36-,39-,42-,49?/m0/s1
InChIKeyUSMCTOGAYOXXAE-NUAJSSNUSA-N
XLogP10.76
TPSA150.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.39
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?
The IUPAC name of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 163812284) is [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.
What is the SMILES notation for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?
The canonical SMILES for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?
The InChIKey is USMCTOGAYOXXAE-NUAJSSNUSA-N. The full InChI is InChI=1S/C52H79N3O10Si2/c1-17-24-62-46(57)27-39(32(2)3)47(58)53-36(10)43(56)25-37-18-20-38(21-19-37)30-63-50(60)55-41-28-45(64-67(33(4)5,34(6)7)35(8)9)44(61-14)26-40(41)48(59)54-31-52(22-23-52)29-42(54)49(55)65-66(15,16)51(11,12)13/h17-21,26,28,32-36,39,42,49H,1,22-25,27,29-31H2,2-16H3,(H,53,58)/t36-,39-,42-,49?/m0/s1.
What are the key properties of [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?
[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 962.39 g/mol, XLogP of 10.76, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 163812284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).