methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate

C25H30N4O8 — CID 164672325

IUPACmethyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)/C=C\c2[nH]c3ccccc3c2C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1
InChIInChI=1S/C25H30N4O8/c1-25(2,3)37-24(34)29-18-11-15-14-7-5-6-8-16(14)27-17(15)9-10-21(31)36-13-19(23(33)35-4)28-20(30)12-26-22(18)32/h5-10,18-19,27H,11-13H2,1-4H3,(H,26,32)(H,28,30)(H,29,34)/b10-9-/t18-,19-/m0/s1
InChIKeySYPGCUBAFMYAPD-XFIQWEIDSA-N
MW514.54 g/mol
LogP0.95
Rot. Bonds2

About methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate

methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate (PubChem CID 164672325) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate
PubChem CID164672325
Molecular FormulaC25H30N4O8
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Namemethyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)/C=C\c2[nH]c3ccccc3c2C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1
InChIInChI=1S/C25H30N4O8/c1-25(2,3)37-24(34)29-18-11-15-14-7-5-6-8-16(14)27-17(15)9-10-21(31)36-13-19(23(33)35-4)28-20(30)12-26-22(18)32/h5-10,18-19,27H,11-13H2,1-4H3,(H,26,32)(H,28,30)(H,29,34)/b10-9-/t18-,19-/m0/s1
InChIKeySYPGCUBAFMYAPD-XFIQWEIDSA-N
XLogP0.95
TPSA164.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate?
The IUPAC name of methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate (CID 164672325) is methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate.
What is the SMILES notation for methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate?
The canonical SMILES for methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate is COC(=O)[C@@H]1COC(=O)/C=C\c2[nH]c3ccccc3c2C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1.
What is the InChIKey of methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate?
The InChIKey is SYPGCUBAFMYAPD-XFIQWEIDSA-N. The full InChI is InChI=1S/C25H30N4O8/c1-25(2,3)37-24(34)29-18-11-15-14-7-5-6-8-16(14)27-17(15)9-10-21(31)36-13-19(23(33)35-4)28-20(30)12-26-22(18)32/h5-10,18-19,27H,11-13H2,1-4H3,(H,26,32)(H,28,30)(H,29,34)/b10-9-/t18-,19-/m0/s1.
What are the key properties of methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate?
methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,7S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9,12-trioxo-5-oxa-8,11,22-triazatricyclo[13.7.0.016,21]docosa-1(15),2,16,18,20-pentaene-7-carboxylate is sourced from PubChem (CID 164672325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).