(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

C23H28N2O3S — CID 22852984

IUPAC(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)[C@@H]1CCCN1C(=O)CC[C@@H]1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O3S/c26-14-18-22(20(29)13-24-18)23(28)19-6-3-11-25(19)21(27)10-8-15-7-9-16-4-1-2-5-17(16)12-15/h1-2,4-5,14-15,18-19,22,24H,3,6-13H2/t15-,18+,19-,22?/m0/s1
InChIKeyKAELNKDRDRWVHU-WNJDCLNPSA-N
MW412.56 g/mol
LogP2.29
Rot. Bonds6

About (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 22852984) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
PubChem CID22852984
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)[C@@H]1CCCN1C(=O)CC[C@@H]1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O3S/c26-14-18-22(20(29)13-24-18)23(28)19-6-3-11-25(19)21(27)10-8-15-7-9-16-4-1-2-5-17(16)12-15/h1-2,4-5,14-15,18-19,22,24H,3,6-13H2/t15-,18+,19-,22?/m0/s1
InChIKeyKAELNKDRDRWVHU-WNJDCLNPSA-N
XLogP2.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (CID 22852984) is (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@H]1NCC(=S)C1C(=O)[C@@H]1CCCN1C(=O)CC[C@@H]1CCc2ccccc2C1.
What is the InChIKey of (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is KAELNKDRDRWVHU-WNJDCLNPSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-14-18-22(20(29)13-24-18)23(28)19-6-3-11-25(19)21(27)10-8-15-7-9-16-4-1-2-5-17(16)12-15/h1-2,4-5,14-15,18-19,22,24H,3,6-13H2/t15-,18+,19-,22?/m0/s1.
What are the key properties of (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 412.56 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22852984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).