(2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid

C21H32N4O5 — CID 18603973

IUPAC(2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(O)C(CCCCN)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H32N4O5/c1-24(21(30)25-13-7-11-17(25)20(28)29)14-18(26)16(10-5-6-12-22)23-19(27)15-8-3-2-4-9-15/h2-4,8-9,16-18,26H,5-7,10-14,22H2,1H3,(H,23,27)(H,28,29)/t16?,17-,18?/m0/s1
InChIKeyFGULQJDLKDOBIU-ADKAHSJRSA-N
MW420.51 g/mol
LogP0.88
Rot. Bonds10

About (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18603973) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID18603973
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name(2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(O)C(CCCCN)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H32N4O5/c1-24(21(30)25-13-7-11-17(25)20(28)29)14-18(26)16(10-5-6-12-22)23-19(27)15-8-3-2-4-9-15/h2-4,8-9,16-18,26H,5-7,10-14,22H2,1H3,(H,23,27)(H,28,29)/t16?,17-,18?/m0/s1
InChIKeyFGULQJDLKDOBIU-ADKAHSJRSA-N
XLogP0.88
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 18603973) is (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid is CN(CC(O)C(CCCCN)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FGULQJDLKDOBIU-ADKAHSJRSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-24(21(30)25-13-7-11-17(25)20(28)29)14-18(26)16(10-5-6-12-22)23-19(27)15-8-3-2-4-9-15/h2-4,8-9,16-18,26H,5-7,10-14,22H2,1H3,(H,23,27)(H,28,29)/t16?,17-,18?/m0/s1.
What are the key properties of (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(7-amino-3-benzamido-2-hydroxyheptyl)-methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).