methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate

C47H61BIN5O14 — CID 11240179

IUPACmethyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cc(I)c(OC)c(c2)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](C(=O)OC)NC1=O
InChIInChI=1S/C47H61BIN5O14/c1-13-25(2)38(53-41(56)32(52-44(59)66-45(3,4)5)20-26-14-16-35(62-10)29(18-26)48-67-46(6,7)47(8,9)68-48)42(57)50-31-22-28-19-30(49)39(63-11)37(24-28)65-36-17-15-27(23-34(36)54(60)61)21-33(43(58)64-12)51-40(31)55/h14-19,23-25,31-33,38H,13,20-22H2,1-12H3,(H,50,57)(H,51,55)(H,52,59)(H,53,56)/t25-,31-,32-,33-,38-/m0/s1
InChIKeyUHKXMYYNEFYIIM-MOVIBVPOSA-N
MW1057.74 g/mol
LogP5.22
Rot. Bonds14

About methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate

methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate (PubChem CID 11240179) has the molecular formula C47H61BIN5O14 and a molecular weight of 1057.74 g/mol. Its IUPAC name is methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate
PubChem CID11240179
Molecular FormulaC47H61BIN5O14
Molecular Weight1057.74 g/mol
Exact Mass1057.34
IUPAC Namemethyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cc(I)c(OC)c(c2)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](C(=O)OC)NC1=O
InChIInChI=1S/C47H61BIN5O14/c1-13-25(2)38(53-41(56)32(52-44(59)66-45(3,4)5)20-26-14-16-35(62-10)29(18-26)48-67-46(6,7)47(8,9)68-48)42(57)50-31-22-28-19-30(49)39(63-11)37(24-28)65-36-17-15-27(23-34(36)54(60)61)21-33(43(58)64-12)51-40(31)55/h14-19,23-25,31-33,38H,13,20-22H2,1-12H3,(H,50,57)(H,51,55)(H,52,59)(H,53,56)/t25-,31-,32-,33-,38-/m0/s1
InChIKeyUHKXMYYNEFYIIM-MOVIBVPOSA-N
XLogP5.22
TPSA241.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.74
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate with MolForge

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Related Compounds

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
methyl (2S)-2-[[(2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 147764258
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
tert-butyl N-[(2R)-1-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11735387
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
methyl (2S)-3-[3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150274719
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
CID 23281518
CID 23281518
tert-butyl N-[(2S)-1-[(3,3-difluorocyclobutyl)amino]-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946118
methyl (2S)-2-[[(2S)-2-[[(2S)-3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-(3-iodo-4-phenylmethoxyphenyl)propanoate
CID 57379506
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 156678993

Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate?
The IUPAC name of methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate (CID 11240179) is methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate.
What is the SMILES notation for methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate?
The canonical SMILES for methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cc(I)c(OC)c(c2)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](C(=O)OC)NC1=O.
What is the InChIKey of methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate?
The InChIKey is UHKXMYYNEFYIIM-MOVIBVPOSA-N. The full InChI is InChI=1S/C47H61BIN5O14/c1-13-25(2)38(53-41(56)32(52-44(59)66-45(3,4)5)20-26-14-16-35(62-10)29(18-26)48-67-46(6,7)47(8,9)68-48)42(57)50-31-22-28-19-30(49)39(63-11)37(24-28)65-36-17-15-27(23-34(36)54(60)61)21-33(43(58)64-12)51-40(31)55/h14-19,23-25,31-33,38H,13,20-22H2,1-12H3,(H,50,57)(H,51,55)(H,52,59)(H,53,56)/t25-,31-,32-,33-,38-/m0/s1.
What are the key properties of methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate?
methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate has a molecular weight of 1057.74 g/mol, XLogP of 5.22, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,12S)-5-iodo-4-methoxy-9-[[(2S,3S)-2-[[(2S)-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-16-nitro-10-oxo-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12-carboxylate is sourced from PubChem (CID 11240179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).