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

C14H23N5O6S — CID 71102552

IUPAC(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESNC(=O)CN1CCC[C@H](NC(=O)N2CCC3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C14H23N5O6S/c15-11(20)8-17-5-1-2-9(3-6-17)16-14(22)18-7-4-10-12(18)13(21)19(10)26(23,24)25/h9-10,12H,1-8H2,(H2,15,20)(H,16,22)(H,23,24,25)/t9-,10?,12-/m0/s1
InChIKeyPPKTUOJYLUIOER-VULFSTHESA-N
MW389.43 g/mol
LogP-1.88
Rot. Bonds4

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

(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 71102552) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID71102552
Molecular FormulaC14H23N5O6S
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Name(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESNC(=O)CN1CCC[C@H](NC(=O)N2CCC3[C@H]2C(=O)N3S(=O)(=O)O)CC1
InChIInChI=1S/C14H23N5O6S/c15-11(20)8-17-5-1-2-9(3-6-17)16-14(22)18-7-4-10-12(18)13(21)19(10)26(23,24)25/h9-10,12H,1-8H2,(H2,15,20)(H,16,22)(H,23,24,25)/t9-,10?,12-/m0/s1
InChIKeyPPKTUOJYLUIOER-VULFSTHESA-N
XLogP-1.88
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 5-1.88
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)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 71102552) is (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-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-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is NC(=O)CN1CCC[C@H](NC(=O)N2CCC3[C@H]2C(=O)N3S(=O)(=O)O)CC1.
What is the InChIKey of (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is PPKTUOJYLUIOER-VULFSTHESA-N. The full InChI is InChI=1S/C14H23N5O6S/c15-11(20)8-17-5-1-2-9(3-6-17)16-14(22)18-7-4-10-12(18)13(21)19(10)26(23,24)25/h9-10,12H,1-8H2,(H2,15,20)(H,16,22)(H,23,24,25)/t9-,10?,12-/m0/s1.
What are the key properties of (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 389.43 g/mol, XLogP of -1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 71102552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).