methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate

C25H38N4O8 — CID 70968431

IUPACmethyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(=O)C1CCC/C=C/CC[C@H](NC(=O)OCC(C)C)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C25H38N4O8/c1-16(2)15-37-25(35)28-18-11-8-6-4-5-7-10-17(21(31)23(33)26-14-20(30)36-3)27-22(32)19-12-9-13-29(19)24(18)34/h4,6,16-19H,5,7-15H2,1-3H3,(H,26,33)(H,27,32)(H,28,35)/b6-4+/t17?,18-,19-/m0/s1
InChIKeyNEXOBMPBFNTAIQ-RBECDYQDSA-N
MW522.60 g/mol
LogP0.59
Rot. Bonds7

About methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate

methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate (PubChem CID 70968431) has the molecular formula C25H38N4O8 and a molecular weight of 522.60 g/mol. Its IUPAC name is methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate
PubChem CID70968431
Molecular FormulaC25H38N4O8
Molecular Weight522.60 g/mol
Exact Mass522.27
IUPAC Namemethyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(=O)C1CCC/C=C/CC[C@H](NC(=O)OCC(C)C)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C25H38N4O8/c1-16(2)15-37-25(35)28-18-11-8-6-4-5-7-10-17(21(31)23(33)26-14-20(30)36-3)27-22(32)19-12-9-13-29(19)24(18)34/h4,6,16-19H,5,7-15H2,1-3H3,(H,26,33)(H,27,32)(H,28,35)/b6-4+/t17?,18-,19-/m0/s1
InChIKeyNEXOBMPBFNTAIQ-RBECDYQDSA-N
XLogP0.59
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate (CID 70968431) is methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate is COC(=O)CNC(=O)C(=O)C1CCC/C=C/CC[C@H](NC(=O)OCC(C)C)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate?
The InChIKey is NEXOBMPBFNTAIQ-RBECDYQDSA-N. The full InChI is InChI=1S/C25H38N4O8/c1-16(2)15-37-25(35)28-18-11-8-6-4-5-7-10-17(21(31)23(33)26-14-20(30)36-3)27-22(32)19-12-9-13-29(19)24(18)34/h4,6,16-19H,5,7-15H2,1-3H3,(H,26,33)(H,27,32)(H,28,35)/b6-4+/t17?,18-,19-/m0/s1.
What are the key properties of methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate?
methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate has a molecular weight of 522.60 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetate is sourced from PubChem (CID 70968431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).