methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C40H47N5O13 — CID 11262901

IUPACmethyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)N[C@H]1Cc2cc(c(OC)c(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc3OC)c2)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](C(=O)NC)NC1=O
InChIInChI=1S/C40H47N5O13/c1-9-14-56-38(49)43-28-19-24-16-26(25-15-22(10-12-31(25)53-6)18-29(37(48)55-8)44-39(50)58-40(2,3)4)34(54-7)33(21-24)57-32-13-11-23(20-30(32)45(51)52)17-27(35(46)41-5)42-36(28)47/h9-13,15-16,20-21,27-29H,1,14,17-19H2,2-8H3,(H,41,46)(H,42,47)(H,43,49)(H,44,50)/t27-,28-,29-/m0/s1
InChIKeyGAGMZWAGDRCQRD-AWCRTANDSA-N
MW805.84 g/mol
LogP4.29
Rot. Bonds12

About methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11262901) has the molecular formula C40H47N5O13 and a molecular weight of 805.84 g/mol. Its IUPAC name is methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11262901
Molecular FormulaC40H47N5O13
Molecular Weight805.84 g/mol
Exact Mass805.32
IUPAC Namemethyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)N[C@H]1Cc2cc(c(OC)c(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc3OC)c2)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](C(=O)NC)NC1=O
InChIInChI=1S/C40H47N5O13/c1-9-14-56-38(49)43-28-19-24-16-26(25-15-22(10-12-31(25)53-6)18-29(37(48)55-8)44-39(50)58-40(2,3)4)34(54-7)33(21-24)57-32-13-11-23(20-30(32)45(51)52)17-27(35(46)41-5)42-36(28)47/h9-13,15-16,20-21,27-29H,1,14,17-19H2,2-8H3,(H,41,46)(H,42,47)(H,43,49)(H,44,50)/t27-,28-,29-/m0/s1
InChIKeyGAGMZWAGDRCQRD-AWCRTANDSA-N
XLogP4.29
TPSA231.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11262901) is methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOC(=O)N[C@H]1Cc2cc(c(OC)c(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc3OC)c2)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](C(=O)NC)NC1=O.
What is the InChIKey of methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GAGMZWAGDRCQRD-AWCRTANDSA-N. The full InChI is InChI=1S/C40H47N5O13/c1-9-14-56-38(49)43-28-19-24-16-26(25-15-22(10-12-31(25)53-6)18-29(37(48)55-8)44-39(50)58-40(2,3)4)34(54-7)33(21-24)57-32-13-11-23(20-30(32)45(51)52)17-27(35(46)41-5)42-36(28)47/h9-13,15-16,20-21,27-29H,1,14,17-19H2,2-8H3,(H,41,46)(H,42,47)(H,43,49)(H,44,50)/t27-,28-,29-/m0/s1.
What are the key properties of methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 805.84 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11262901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).