(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C27H37N2O6PS — CID 14630749

IUPAC(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C27H37N2O6PS/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)37-22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24+,25+/m1/s1
InChIKeyOBISBDQBCPFOOQ-DSITVLBTSA-N
MW548.64 g/mol
LogP4.56
Rot. Bonds15

About (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 14630749) has the molecular formula C27H37N2O6PS and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID14630749
Molecular FormulaC27H37N2O6PS
Molecular Weight548.64 g/mol
Exact Mass548.21
IUPAC Name(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C27H37N2O6PS/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)37-22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24+,25+/m1/s1
InChIKeyOBISBDQBCPFOOQ-DSITVLBTSA-N
XLogP4.56
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 14630749) is (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is OBISBDQBCPFOOQ-DSITVLBTSA-N. The full InChI is InChI=1S/C27H37N2O6PS/c28-17-9-7-16-25(35-36(33,34)18-10-8-13-21-11-3-1-4-12-21)26(30)29-20-23(19-24(29)27(31)32)37-22-14-5-2-6-15-22/h1-6,11-12,14-15,23-25H,7-10,13,16-20,28H2,(H,31,32)(H,33,34)/t23-,24+,25+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 548.64 g/mol, XLogP of 4.56, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14630749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).