methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

C29H42N4O8 — CID 58780168

IUPACmethyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
SMILESCOC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C29H42N4O8/c1-19(34)31-24-18-20-12-14-21(15-13-20)40-17-9-7-11-23(27(37)39-5)33-25(35)22(32-26(24)36)10-6-8-16-30-28(38)41-29(2,3)4/h7,9,12-15,22-24H,6,8,10-11,16-18H2,1-5H3,(H,30,38)(H,31,34)(H,32,36)(H,33,35)/b9-7-/t22-,23-,24-/m0/s1
InChIKeyCGCBEYGFFXDWIZ-NDFNDKEPSA-N
MW574.68 g/mol
LogP1.91
Rot. Bonds7

About methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (PubChem CID 58780168) has the molecular formula C29H42N4O8 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
PubChem CID58780168
Molecular FormulaC29H42N4O8
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Namemethyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
SMILESCOC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C29H42N4O8/c1-19(34)31-24-18-20-12-14-21(15-13-20)40-17-9-7-11-23(27(37)39-5)33-25(35)22(32-26(24)36)10-6-8-16-30-28(38)41-29(2,3)4/h7,9,12-15,22-24H,6,8,10-11,16-18H2,1-5H3,(H,30,38)(H,31,34)(H,32,36)(H,33,35)/b9-7-/t22-,23-,24-/m0/s1
InChIKeyCGCBEYGFFXDWIZ-NDFNDKEPSA-N
XLogP1.91
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The IUPAC name of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (CID 58780168) is methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.
What is the SMILES notation for methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The canonical SMILES for methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is COC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The InChIKey is CGCBEYGFFXDWIZ-NDFNDKEPSA-N. The full InChI is InChI=1S/C29H42N4O8/c1-19(34)31-24-18-20-12-14-21(15-13-20)40-17-9-7-11-23(27(37)39-5)33-25(35)22(32-26(24)36)10-6-8-16-30-28(38)41-29(2,3)4/h7,9,12-15,22-24H,6,8,10-11,16-18H2,1-5H3,(H,30,38)(H,31,34)(H,32,36)(H,33,35)/b9-7-/t22-,23-,24-/m0/s1.
What are the key properties of methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is sourced from PubChem (CID 58780168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).