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

C25H37N6O7+ — CID 87833662

IUPACamino-[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
SMILESCONC(=O)[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)OC)NC(=O)[C@H](CCCC/N=[N+](\C)N)NC1=O
InChIInChI=1S/C25H36N6O7/c1-31(26)27-14-6-4-8-20-24(34)29-21(25(35)36-2)9-5-7-15-38-18-12-10-17(11-13-18)16-19(22(32)28-20)23(33)30-37-3/h5,7,10-13,19-21H,4,6,8-9,14-16H2,1-3H3,(H4-,26,27,28,29,30,32,33,34)/p+1/b7-5-/t19-,20-,21-/m0/s1
InChIKeyVPGDSYDCQUUJFW-VGHOEIBRSA-O
MW533.61 g/mol
LogP0.14
Rot. Bonds8

About 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

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 (PubChem CID 87833662) has the molecular formula C25H37N6O7+ and a molecular weight of 533.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameamino-[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
PubChem CID87833662
Molecular FormulaC25H37N6O7+
Molecular Weight533.61 g/mol
Exact Mass533.27
IUPAC Nameamino-[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
SMILESCONC(=O)[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)OC)NC(=O)[C@H](CCCC/N=[N+](\C)N)NC1=O
InChIInChI=1S/C25H36N6O7/c1-31(26)27-14-6-4-8-20-24(34)29-21(25(35)36-2)9-5-7-15-38-18-12-10-17(11-13-18)16-19(22(32)28-20)23(33)30-37-3/h5,7,10-13,19-21H,4,6,8-9,14-16H2,1-3H3,(H4-,26,27,28,29,30,32,33,34)/p+1/b7-5-/t19-,20-,21-/m0/s1
InChIKeyVPGDSYDCQUUJFW-VGHOEIBRSA-O
XLogP0.14
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
azane;deuterium monohydride;methyl (16R,19S,21E)-16-[4-[[amino(chloro)methylidene]amino]butyl]-14,17-dioxo-12,24-dioxa-15,18-diazapentacyclo[23.8.0.02,11.03,8.028,33]tritriaconta-1(25),2(11),3,5,7,9,21,26,28,30,32-undecaene-19-carboxylate
CID 158507702
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
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
(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
CID 132524120
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CONC(=O)[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)OC)NC(=O)[C@H](CCCC/N=[N+](\C)N)NC1=O.
What is the InChIKey of 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?
The InChIKey is VPGDSYDCQUUJFW-VGHOEIBRSA-O. The full InChI is InChI=1S/C25H36N6O7/c1-31(26)27-14-6-4-8-20-24(34)29-21(25(35)36-2)9-5-7-15-38-18-12-10-17(11-13-18)16-19(22(32)28-20)23(33)30-37-3/h5,7,10-13,19-21H,4,6,8-9,14-16H2,1-3H3,(H4-,26,27,28,29,30,32,33,34)/p+1/b7-5-/t19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.61 g/mol, XLogP of 0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87833662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).