butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

C29H38N2O7 — CID 67962338

IUPACbutyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
SMILESCCCCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C29H38N2O7/c1-7-8-15-36-27(33)22-16-20-11-14-24(35-6)25(18-20)37-21-12-9-19(10-13-21)17-23(26(32)30-22)31(5)28(34)38-29(2,3)4/h9-14,18,22-23H,7-8,15-17H2,1-6H3,(H,30,32)/t22-,23-/m0/s1
InChIKeyZNVMVWALBYFVBM-GOTSBHOMSA-N
MW526.63 g/mol
LogP4.65
Rot. Bonds6

About butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate

butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (PubChem CID 67962338) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.

Molecular Properties

Compound Namebutyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
PubChem CID67962338
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Namebutyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
SMILESCCCCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C29H38N2O7/c1-7-8-15-36-27(33)22-16-20-11-14-24(35-6)25(18-20)37-21-12-9-19(10-13-21)17-23(26(32)30-22)31(5)28(34)38-29(2,3)4/h9-14,18,22-23H,7-8,15-17H2,1-6H3,(H,30,32)/t22-,23-/m0/s1
InChIKeyZNVMVWALBYFVBM-GOTSBHOMSA-N
XLogP4.65
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The IUPAC name of butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate (CID 67962338) is butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate.
What is the SMILES notation for butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The canonical SMILES for butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is CCCCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)Oc2ccc(cc2)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
The InChIKey is ZNVMVWALBYFVBM-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-7-8-15-36-27(33)22-16-20-11-14-24(35-6)25(18-20)37-21-12-9-19(10-13-21)17-23(26(32)30-22)31(5)28(34)38-29(2,3)4/h9-14,18,22-23H,7-8,15-17H2,1-6H3,(H,30,32)/t22-,23-/m0/s1.
What are the key properties of butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate?
butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (9S,12S)-4-methoxy-12-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate is sourced from PubChem (CID 67962338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).