[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid

C20H29N7O11S — CID 67265985

IUPAC[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1ncc2c1C(CNC(=O)O)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C20H29N7O11S/c1-19(2,3)36-16(30)23-14(24-17(31)37-20(4,5)6)26-13-10(7-22-26)12-9-25(11(13)8-21-15(28)29)18(32)27(12)38-39(33,34)35/h7,11-12,21H,8-9H2,1-6H3,(H,28,29)(H,33,34,35)(H,23,24,30,31)
InChIKeyKVPDQYZBQRQEMA-UHFFFAOYSA-N
MW575.56 g/mol
LogP1.38
Rot. Bonds4

About [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid

[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid (PubChem CID 67265985) has the molecular formula C20H29N7O11S and a molecular weight of 575.56 g/mol. Its IUPAC name is [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
PubChem CID67265985
Molecular FormulaC20H29N7O11S
Molecular Weight575.56 g/mol
Exact Mass575.16
IUPAC Name[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1ncc2c1C(CNC(=O)O)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C20H29N7O11S/c1-19(2,3)36-16(30)23-14(24-17(31)37-20(4,5)6)26-13-10(7-22-26)12-9-25(11(13)8-21-15(28)29)18(32)27(12)38-39(33,34)35/h7,11-12,21H,8-9H2,1-6H3,(H,28,29)(H,33,34,35)(H,23,24,30,31)
InChIKeyKVPDQYZBQRQEMA-UHFFFAOYSA-N
XLogP1.38
TPSA231.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
The IUPAC name of [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid (CID 67265985) is [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid.
What is the SMILES notation for [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
The canonical SMILES for [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1ncc2c1C(CNC(=O)O)N1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
The InChIKey is KVPDQYZBQRQEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O11S/c1-19(2,3)36-16(30)23-14(24-17(31)37-20(4,5)6)26-13-10(7-22-26)12-9-25(11(13)8-21-15(28)29)18(32)27(12)38-39(33,34)35/h7,11-12,21H,8-9H2,1-6H3,(H,28,29)(H,33,34,35)(H,23,24,30,31).
What are the key properties of [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid?
[5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid has a molecular weight of 575.56 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]methylcarbamic acid is sourced from PubChem (CID 67265985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).