[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate

C17H23F3N8O8S — CID 146585797

IUPAC[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
SMILESC/N=C(\NOC(=O)NCCCCNC(=O)C(F)(F)F)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H23F3N8O8S/c1-21-13(25-35-15(30)23-6-4-3-5-22-14(29)17(18,19)20)12-11-9(7-24-26(11)2)10-8-27(12)16(31)28(10)36-37(32,33)34/h7,10,12H,3-6,8H2,1-2H3,(H,21,25)(H,22,29)(H,23,30)(H,32,33,34)/t10-,12-/m0/s1
InChIKeyWIGRWXCKSVXWRZ-JQWIXIFHSA-N
MW556.48 g/mol
LogP-0.29
Rot. Bonds8

About [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate

[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate (PubChem CID 146585797) has the molecular formula C17H23F3N8O8S and a molecular weight of 556.48 g/mol. Its IUPAC name is [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate.

Molecular Properties

Compound Name[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
PubChem CID146585797
Molecular FormulaC17H23F3N8O8S
Molecular Weight556.48 g/mol
Exact Mass556.13
IUPAC Name[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate
SMILESC/N=C(\NOC(=O)NCCCCNC(=O)C(F)(F)F)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H23F3N8O8S/c1-21-13(25-35-15(30)23-6-4-3-5-22-14(29)17(18,19)20)12-11-9(7-24-26(11)2)10-8-27(12)16(31)28(10)36-37(32,33)34/h7,10,12H,3-6,8H2,1-2H3,(H,21,25)(H,22,29)(H,23,30)(H,32,33,34)/t10-,12-/m0/s1
InChIKeyWIGRWXCKSVXWRZ-JQWIXIFHSA-N
XLogP-0.29
TPSA196.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate?
The IUPAC name of [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate (CID 146585797) is [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate.
What is the SMILES notation for [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate?
The canonical SMILES for [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate is C/N=C(\NOC(=O)NCCCCNC(=O)C(F)(F)F)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate?
The InChIKey is WIGRWXCKSVXWRZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H23F3N8O8S/c1-21-13(25-35-15(30)23-6-4-3-5-22-14(29)17(18,19)20)12-11-9(7-24-26(11)2)10-8-27(12)16(31)28(10)36-37(32,33)34/h7,10,12H,3-6,8H2,1-2H3,(H,21,25)(H,22,29)(H,23,30)(H,32,33,34)/t10-,12-/m0/s1.
What are the key properties of [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate?
[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate has a molecular weight of 556.48 g/mol, XLogP of -0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate is sourced from PubChem (CID 146585797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).