(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C14H25N5O5S — CID 24855902

IUPAC(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESNCCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C14H25N5O5S/c15-5-9-17-6-1-2-10(3-7-17)16-14(21)18-8-4-11-12(18)13(20)19(11)25(22,23)24/h10-12H,1-9,15H2,(H,16,21)(H,22,23,24)/t10-,11+,12-/m0/s1
InChIKeyDFSYZEQNVXXSKV-TUAOUCFPSA-N
MW375.45 g/mol
LogP-1.40
Rot. Bonds4

About (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855902) has the molecular formula C14H25N5O5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855902
Molecular FormulaC14H25N5O5S
Molecular Weight375.45 g/mol
Exact Mass375.16
IUPAC Name(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESNCCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C14H25N5O5S/c15-5-9-17-6-1-2-10(3-7-17)16-14(21)18-8-4-11-12(18)13(20)19(11)25(22,23)24/h10-12H,1-9,15H2,(H,16,21)(H,22,23,24)/t10-,11+,12-/m0/s1
InChIKeyDFSYZEQNVXXSKV-TUAOUCFPSA-N
XLogP-1.40
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855902) is (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is NCCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1.
What is the InChIKey of (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is DFSYZEQNVXXSKV-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H25N5O5S/c15-5-9-17-6-1-2-10(3-7-17)16-14(21)18-8-4-11-12(18)13(20)19(11)25(22,23)24/h10-12H,1-9,15H2,(H,16,21)(H,22,23,24)/t10-,11+,12-/m0/s1.
What are the key properties of (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 375.45 g/mol, XLogP of -1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).