(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C13H21N5O5S — CID 89276637

IUPAC(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILES[H]/N=C/N1CCC[C@H](NC(=O)N2CCC3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C13H21N5O5S/c14-8-16-5-1-2-9(3-6-16)15-13(20)17-7-4-10-11(17)12(19)18(10)24(21,22)23/h8-11,14H,1-7H2,(H,15,20)(H,21,22,23)/b14-8+/t9-,10?,11-/m0/s1
InChIKeyCMRWPVPVLHVZEX-AMXVTBQNSA-N
MW359.41 g/mol
LogP-0.75
Rot. Bonds3

About (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 89276637) has the molecular formula C13H21N5O5S and a molecular weight of 359.41 g/mol. Its IUPAC name is (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID89276637
Molecular FormulaC13H21N5O5S
Molecular Weight359.41 g/mol
Exact Mass359.13
IUPAC Name(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILES[H]/N=C/N1CCC[C@H](NC(=O)N2CCC3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C13H21N5O5S/c14-8-16-5-1-2-9(3-6-16)15-13(20)17-7-4-10-11(17)12(19)18(10)24(21,22)23/h8-11,14H,1-7H2,(H,15,20)(H,21,22,23)/b14-8+/t9-,10?,11-/m0/s1
InChIKeyCMRWPVPVLHVZEX-AMXVTBQNSA-N
XLogP-0.75
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 89276637) is (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is [H]/N=C/N1CCC[C@H](NC(=O)N2CCC3[C@H]2C(=O)N3S(=O)(=O)O)CC1.
What is the InChIKey of (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is CMRWPVPVLHVZEX-AMXVTBQNSA-N. The full InChI is InChI=1S/C13H21N5O5S/c14-8-16-5-1-2-9(3-6-16)15-13(20)17-7-4-10-11(17)12(19)18(10)24(21,22)23/h8-11,14H,1-7H2,(H,15,20)(H,21,22,23)/b14-8+/t9-,10?,11-/m0/s1.
What are the key properties of (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 359.41 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(4S)-1-methanimidoylazepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 89276637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).