(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid

C16H18N8O5S — CID 67769745

IUPAC(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
SMILESCn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)N[C@H]1CCNC1=O
InChIInChI=1S/C16H18N8O5S/c1-22-16(19-20-21-22)30-11-6-3-5-23(15(29)18-7-2-4-17-12(7)25)9-8(6)24(13(9)26)10(11)14(27)28/h6-9H,2-5H2,1H3,(H,17,25)(H,18,29)(H,27,28)/t6?,7-,8+,9-/m0/s1
InChIKeyIDCXDYZGILOIQZ-HNACHXKJSA-N
MW434.44 g/mol
LogP-1.89
Rot. Bonds4

About (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid

(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid (PubChem CID 67769745) has the molecular formula C16H18N8O5S and a molecular weight of 434.44 g/mol. Its IUPAC name is (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
PubChem CID67769745
Molecular FormulaC16H18N8O5S
Molecular Weight434.44 g/mol
Exact Mass434.11
IUPAC Name(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid
SMILESCn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)N[C@H]1CCNC1=O
InChIInChI=1S/C16H18N8O5S/c1-22-16(19-20-21-22)30-11-6-3-5-23(15(29)18-7-2-4-17-12(7)25)9-8(6)24(13(9)26)10(11)14(27)28/h6-9H,2-5H2,1H3,(H,17,25)(H,18,29)(H,27,28)/t6?,7-,8+,9-/m0/s1
InChIKeyIDCXDYZGILOIQZ-HNACHXKJSA-N
XLogP-1.89
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The IUPAC name of (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid (CID 67769745) is (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid.
What is the SMILES notation for (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The canonical SMILES for (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid is Cn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)N[C@H]1CCNC1=O.
What is the InChIKey of (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
The InChIKey is IDCXDYZGILOIQZ-HNACHXKJSA-N. The full InChI is InChI=1S/C16H18N8O5S/c1-22-16(19-20-21-22)30-11-6-3-5-23(15(29)18-7-2-4-17-12(7)25)9-8(6)24(13(9)26)10(11)14(27)28/h6-9H,2-5H2,1H3,(H,17,25)(H,18,29)(H,27,28)/t6?,7-,8+,9-/m0/s1.
What are the key properties of (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid?
(1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of -1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-9-[[(3S)-2-oxopyrrolidin-3-yl]carbamoyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid is sourced from PubChem (CID 67769745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).