methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

C25H35N5O6 — CID 58560324

IUPACmethyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[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)C[C@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C25H35N5O6/c1-16(31)29-21-14-17-8-10-19(11-9-17)36-13-4-3-7-20(24(34)35-2)30-23(33)18(15-22(21)32)6-5-12-28-25(26)27/h3-4,8-11,18,20-21H,5-7,12-15H2,1-2H3,(H,29,31)(H,30,33)(H4,26,27,28)/b4-3-/t18-,20-,21-/m0/s1
InChIKeyIWXLOARKEDXKSB-KRGHUCODSA-N
MW501.58 g/mol
LogP0.36
Rot. Bonds6

About methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (PubChem CID 58560324) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
PubChem CID58560324
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Namemethyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[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)C[C@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C25H35N5O6/c1-16(31)29-21-14-17-8-10-19(11-9-17)36-13-4-3-7-20(24(34)35-2)30-23(33)18(15-22(21)32)6-5-12-28-25(26)27/h3-4,8-11,18,20-21H,5-7,12-15H2,1-2H3,(H,29,31)(H,30,33)(H4,26,27,28)/b4-3-/t18-,20-,21-/m0/s1
InChIKeyIWXLOARKEDXKSB-KRGHUCODSA-N
XLogP0.36
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate with MolForge

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Related Compounds

methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 158829927
3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
CID 135985680
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780194
methane;methyl (7S,10S,13S)-13-acetamido-10-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 159480080
4-[(4Z,7S,10S,13S)-13-acetamido-7-(formyloxymethyl)-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylazanium
CID 58560186
methyl (11R)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
CID 173484622
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
methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
CID 159056611
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
amino-[4-[(4Z,7S,10S,13S)-13-(methoxycarbamoyl)-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylimino]-methylazanium
CID 87833662
methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate;hydrochloride
CID 159961225
methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 123493726

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The IUPAC name of methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (CID 58560324) is methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[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-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The canonical SMILES for methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[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)C[C@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
The InChIKey is IWXLOARKEDXKSB-KRGHUCODSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-16(31)29-21-14-17-8-10-19(11-9-17)36-13-4-3-7-20(24(34)35-2)30-23(33)18(15-22(21)32)6-5-12-28-25(26)27/h3-4,8-11,18,20-21H,5-7,12-15H2,1-2H3,(H,29,31)(H,30,33)(H4,26,27,28)/b4-3-/t18-,20-,21-/m0/s1.
What are the key properties of methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?
methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is sourced from PubChem (CID 58560324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).