(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

C19H27N3O4S — CID 10810588

IUPAC(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESNCCCCC(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C19H27N3O4S/c20-11-5-4-8-16(27)18(24)21-12-17(23)22-14(9-10-15(22)19(25)26)13-6-2-1-3-7-13/h1-3,6-7,14-16,27H,4-5,8-12,20H2,(H,21,24)(H,25,26)/t14-,15+,16?/m1/s1
InChIKeySXPUZDXLVGBRTH-YSPPHNQVSA-N
MW393.51 g/mol
LogP1.35
Rot. Bonds9

About (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 10810588) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID10810588
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESNCCCCC(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C19H27N3O4S/c20-11-5-4-8-16(27)18(24)21-12-17(23)22-14(9-10-15(22)19(25)26)13-6-2-1-3-7-13/h1-3,6-7,14-16,27H,4-5,8-12,20H2,(H,21,24)(H,25,26)/t14-,15+,16?/m1/s1
InChIKeySXPUZDXLVGBRTH-YSPPHNQVSA-N
XLogP1.35
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 10810588) is (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is NCCCCC(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is SXPUZDXLVGBRTH-YSPPHNQVSA-N. The full InChI is InChI=1S/C19H27N3O4S/c20-11-5-4-8-16(27)18(24)21-12-17(23)22-14(9-10-15(22)19(25)26)13-6-2-1-3-7-13/h1-3,6-7,14-16,27H,4-5,8-12,20H2,(H,21,24)(H,25,26)/t14-,15+,16?/m1/s1.
What are the key properties of (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 1.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[(6-amino-2-sulfanylhexanoyl)amino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10810588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).