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

C16H29N5O5S — CID 24855932

IUPAC(1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCN(C)CCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C16H29N5O5S/c1-18(2)10-11-19-7-3-4-12(5-8-19)17-16(23)20-9-6-13-14(20)15(22)21(13)27(24,25)26/h12-14H,3-11H2,1-2H3,(H,17,23)(H,24,25,26)/t12-,13+,14-/m0/s1
InChIKeyGEBCLLWWBCMXMB-MJBXVCDLSA-N
MW403.51 g/mol
LogP-0.80
Rot. Bonds5

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

(1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855932) has the molecular formula C16H29N5O5S and a molecular weight of 403.51 g/mol. Its IUPAC name is (1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855932
Molecular FormulaC16H29N5O5S
Molecular Weight403.51 g/mol
Exact Mass403.19
IUPAC Name(1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCN(C)CCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C16H29N5O5S/c1-18(2)10-11-19-7-3-4-12(5-8-19)17-16(23)20-9-6-13-14(20)15(22)21(13)27(24,25)26/h12-14H,3-11H2,1-2H3,(H,17,23)(H,24,25,26)/t12-,13+,14-/m0/s1
InChIKeyGEBCLLWWBCMXMB-MJBXVCDLSA-N
XLogP-0.80
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855932) is (1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]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-(dimethylamino)ethyl]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-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is CN(C)CCN1CCC[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-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is GEBCLLWWBCMXMB-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H29N5O5S/c1-18(2)10-11-19-7-3-4-12(5-8-19)17-16(23)20-9-6-13-14(20)15(22)21(13)27(24,25)26/h12-14H,3-11H2,1-2H3,(H,17,23)(H,24,25,26)/t12-,13+,14-/m0/s1.
What are the key properties of (1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 403.51 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[[(4S)-1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).