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

C23H31N3O10S — CID 11432686

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C23H31N3O10S/c1-23(2,3)36-22(33)26-14(8-27)18(29)24-15-9-35-20(31)12-6-5-7-17(28)13(12)10-37-11-16(21(32)34-4)25-19(15)30/h5-7,14-16,27-28H,8-11H2,1-4H3,(H,24,29)(H,25,30)(H,26,33)/t14-,15-,16-/m0/s1
InChIKeyUJFAOEXXDNALOU-JYJNAYRXSA-N
MW541.58 g/mol
LogP-0.18
Rot. Bonds5

About 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

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 (PubChem CID 11432686) has the molecular formula C23H31N3O10S and a molecular weight of 541.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11432686
Molecular FormulaC23H31N3O10S
Molecular Weight541.58 g/mol
Exact Mass541.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C23H31N3O10S/c1-23(2,3)36-22(33)26-14(8-27)18(29)24-15-9-35-20(31)12-6-5-7-17(28)13(12)10-37-11-16(21(32)34-4)25-19(15)30/h5-7,14-16,27-28H,8-11H2,1-4H3,(H,24,29)(H,25,30)(H,26,33)/t14-,15-,16-/m0/s1
InChIKeyUJFAOEXXDNALOU-JYJNAYRXSA-N
XLogP-0.18
TPSA189.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(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 (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate
CID 90165266
(5R,8S)-8-[(2-chloroacetyl)amino]-14,16-dihydroxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
CID 22850847
(5R,8S)-16-hydroxy-14-methoxy-7,11-dioxo-8-(pent-4-enoylamino)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
CID 67756103
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxothietan-3-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 56602499
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
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is UJFAOEXXDNALOU-JYJNAYRXSA-N. The full InChI is InChI=1S/C23H31N3O10S/c1-23(2,3)36-22(33)26-14(8-27)18(29)24-15-9-35-20(31)12-6-5-7-17(28)13(12)10-37-11-16(21(32)34-4)25-19(15)30/h5-7,14-16,27-28H,8-11H2,1-4H3,(H,24,29)(H,25,30)(H,26,33)/t14-,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 541.58 g/mol, XLogP of -0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11432686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).