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

C23H32N4O9S — CID 11753046

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CSCc2c(N)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C23H32N4O9S/c1-23(2,3)36-22(33)27-15(8-28)18(29)25-16-9-35-20(31)12-6-5-7-14(24)13(12)10-37-11-17(21(32)34-4)26-19(16)30/h5-7,15-17,28H,8-11,24H2,1-4H3,(H,25,29)(H,26,30)(H,27,33)/t15-,16-,17-/m0/s1
InChIKeyXBMBGOPGOZIYSX-ULQDDVLXSA-N
MW540.60 g/mol
LogP-0.30
Rot. Bonds5

About 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

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 (PubChem CID 11753046) has the molecular formula C23H32N4O9S and a molecular weight of 540.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11753046
Molecular FormulaC23H32N4O9S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CSCc2c(N)cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C23H32N4O9S/c1-23(2,3)36-22(33)27-15(8-28)18(29)25-16-9-35-20(31)12-6-5-7-14(24)13(12)10-37-11-17(21(32)34-4)26-19(16)30/h5-7,15-17,28H,8-11,24H2,1-4H3,(H,25,29)(H,26,30)(H,27,33)/t15-,16-,17-/m0/s1
InChIKeyXBMBGOPGOZIYSX-ULQDDVLXSA-N
XLogP-0.30
TPSA195.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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,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
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)-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
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 (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
CID 90165183
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-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)carbamate
CID 130120349
(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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CSCc2c(N)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-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?
The InChIKey is XBMBGOPGOZIYSX-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H32N4O9S/c1-23(2,3)36-22(33)27-15(8-28)18(29)25-16-9-35-20(31)12-6-5-7-14(24)13(12)10-37-11-17(21(32)34-4)26-19(16)30/h5-7,15-17,28H,8-11,24H2,1-4H3,(H,25,29)(H,26,30)(H,27,33)/t15-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.60 g/mol, XLogP of -0.30, 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-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 is sourced from PubChem (CID 11753046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).