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

C28H39N2O6P — CID 14630745

IUPAC(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C28H39N2O6P/c29-17-9-7-16-26(36-37(34,35)18-10-8-13-22-11-3-1-4-12-22)27(31)30-21-24(20-25(30)28(32)33)19-23-14-5-2-6-15-23/h1-6,11-12,14-15,24-26H,7-10,13,16-21,29H2,(H,32,33)(H,34,35)/t24-,25-,26-/m0/s1
InChIKeyJHACRDJKRXAJTL-GSDHBNRESA-N
MW530.60 g/mol
LogP4.25
Rot. Bonds15

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

(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid (PubChem CID 14630745) has the molecular formula C28H39N2O6P and a molecular weight of 530.60 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid
PubChem CID14630745
Molecular FormulaC28H39N2O6P
Molecular Weight530.60 g/mol
Exact Mass530.25
IUPAC Name(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C28H39N2O6P/c29-17-9-7-16-26(36-37(34,35)18-10-8-13-22-11-3-1-4-12-22)27(31)30-21-24(20-25(30)28(32)33)19-23-14-5-2-6-15-23/h1-6,11-12,14-15,24-26H,7-10,13,16-21,29H2,(H,32,33)(H,34,35)/t24-,25-,26-/m0/s1
InChIKeyJHACRDJKRXAJTL-GSDHBNRESA-N
XLogP4.25
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid (CID 14630745) is (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
The InChIKey is JHACRDJKRXAJTL-GSDHBNRESA-N. The full InChI is InChI=1S/C28H39N2O6P/c29-17-9-7-16-26(36-37(34,35)18-10-8-13-22-11-3-1-4-12-22)27(31)30-21-24(20-25(30)28(32)33)19-23-14-5-2-6-15-23/h1-6,11-12,14-15,24-26H,7-10,13,16-21,29H2,(H,32,33)(H,34,35)/t24-,25-,26-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 4.25, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14630745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).