methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

C20H26N2O7S — CID 102446298

IUPACmethyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C20H26N2O7S/c1-20(2,3)29-19(26)22-14-9-28-17(24)13-8-6-5-7-12(13)10-30-11-15(18(25)27-4)21-16(14)23/h5-8,14-15H,9-11H2,1-4H3,(H,21,23)(H,22,26)/t14-,15-/m0/s1
InChIKeyZLAWDQOPWUTEAN-GJZGRUSLSA-N
MW438.50 g/mol
LogP1.64
Rot. Bonds2

About methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (PubChem CID 102446298) has the molecular formula C20H26N2O7S and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
PubChem CID102446298
Molecular FormulaC20H26N2O7S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Namemethyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C20H26N2O7S/c1-20(2,3)29-19(26)22-14-9-28-17(24)13-8-6-5-7-12(13)10-30-11-15(18(25)27-4)21-16(14)23/h5-8,14-15H,9-11H2,1-4H3,(H,21,23)(H,22,26)/t14-,15-/m0/s1
InChIKeyZLAWDQOPWUTEAN-GJZGRUSLSA-N
XLogP1.64
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate with MolForge

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Related Compounds

methyl (5R,8S)-16-hydroxy-8-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
CID 11432686
methyl (5R,8S)-16-amino-8-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
CID 11753046
methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 15977531
[(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
CID 22850826
[16-[tert-butyl(dimethyl)silyl]oxy-14-ethoxy-5-methoxycarbonyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]carbamic acid
CID 67871791
methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 15975948
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
CID 46742696
methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate
CID 177413014
tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The IUPAC name of methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (CID 102446298) is methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.
What is the SMILES notation for methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The canonical SMILES for methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2ccccc2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The InChIKey is ZLAWDQOPWUTEAN-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N2O7S/c1-20(2,3)29-19(26)22-14-9-28-17(24)13-8-6-5-7-12(13)10-30-11-15(18(25)27-4)21-16(14)23/h5-8,14-15H,9-11H2,1-4H3,(H,21,23)(H,22,26)/t14-,15-/m0/s1.
What are the key properties of methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is sourced from PubChem (CID 102446298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).