(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C34H59N3O9Si2 — CID 67908170

IUPAC(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N(CCO[Si](C)(C)C(C)(C)C)CCN(CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2C1)C(=O)OCC=C
InChIInChI=1S/C34H59N3O9Si2/c1-14-19-43-31(41)35(18-21-45-47(10,11)33(4,5)6)16-17-36(32(42)44-20-15-2)23-25-22-26-27(29(38)37(26)28(25)30(39)40)24(3)46-48(12,13)34(7,8)9/h14-15,24,26-27H,1-2,16-23H2,3-13H3,(H,39,40)/t24-,26-,27-/m1/s1
InChIKeyKYVUAWXNWXNTEI-ZRJLEYOISA-N
MW710.03 g/mol
LogP6.24
Rot. Bonds17

About (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908170) has the molecular formula C34H59N3O9Si2 and a molecular weight of 710.03 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908170
Molecular FormulaC34H59N3O9Si2
Molecular Weight710.03 g/mol
Exact Mass709.38
IUPAC Name(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N(CCO[Si](C)(C)C(C)(C)C)CCN(CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2C1)C(=O)OCC=C
InChIInChI=1S/C34H59N3O9Si2/c1-14-19-43-31(41)35(18-21-45-47(10,11)33(4,5)6)16-17-36(32(42)44-20-15-2)23-25-22-26-27(29(38)37(26)28(25)30(39)40)24(3)46-48(12,13)34(7,8)9/h14-15,24,26-27H,1-2,16-23H2,3-13H3,(H,39,40)/t24-,26-,27-/m1/s1
InChIKeyKYVUAWXNWXNTEI-ZRJLEYOISA-N
XLogP6.24
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.03
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(5S)-5-(methoxymethyl)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908074
(5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2,4-difluorophenyl)sulfonylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54028588
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10697201
(7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,9-dioxo-1-azabicyclo[5.2.0]non-2-ene-2-carboxylic acid
CID 67755645
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
CID 45278229
CID 45278229
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139687586
CID 45278228
CID 45278228
(5R,6S)-3-[(2R)-2,3-bis(prop-2-enoxycarbonylamino)propyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908539
prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10720903

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908170) is (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N(CCO[Si](C)(C)C(C)(C)C)CCN(CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2C1)C(=O)OCC=C.
What is the InChIKey of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KYVUAWXNWXNTEI-ZRJLEYOISA-N. The full InChI is InChI=1S/C34H59N3O9Si2/c1-14-19-43-31(41)35(18-21-45-47(10,11)33(4,5)6)16-17-36(32(42)44-20-15-2)23-25-22-26-27(29(38)37(26)28(25)30(39)40)24(3)46-48(12,13)34(7,8)9/h14-15,24,26-27H,1-2,16-23H2,3-13H3,(H,39,40)/t24-,26-,27-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 710.03 g/mol, XLogP of 6.24, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).