(8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C23H33N3O5S2 — CID 14540996

IUPAC(8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESNCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C23H33N3O5S2/c24-11-5-4-8-17(25-18(21(28)29)10-9-16-6-2-1-3-7-16)20(27)26-15-23(32-12-13-33-23)14-19(26)22(30)31/h1-3,6-7,17-19,25H,4-5,8-15,24H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1
InChIKeyLKMZEKCFMCCVLU-FHWLQOOXSA-N
MW495.67 g/mol
LogP2.02
Rot. Bonds12

About (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 14540996) has the molecular formula C23H33N3O5S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID14540996
Molecular FormulaC23H33N3O5S2
Molecular Weight495.67 g/mol
Exact Mass495.19
IUPAC Name(8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESNCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIInChI=1S/C23H33N3O5S2/c24-11-5-4-8-17(25-18(21(28)29)10-9-16-6-2-1-3-7-16)20(27)26-15-23(32-12-13-33-23)14-19(26)22(30)31/h1-3,6-7,17-19,25H,4-5,8-15,24H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1
InChIKeyLKMZEKCFMCCVLU-FHWLQOOXSA-N
XLogP2.02
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 14540996) is (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is LKMZEKCFMCCVLU-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H33N3O5S2/c24-11-5-4-8-17(25-18(21(28)29)10-9-16-6-2-1-3-7-16)20(27)26-15-23(32-12-13-33-23)14-19(26)22(30)31/h1-3,6-7,17-19,25H,4-5,8-15,24H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1.
What are the key properties of (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 495.67 g/mol, XLogP of 2.02, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 14540996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).