(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

C20H38N4O5 — CID 18637550

IUPAC(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCCCC[C@H](C(=O)O)[C@@]1(C(=O)O)CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C20H38N4O5/c21-12-6-3-1-2-4-9-15(18(26)27)20(19(28)29)11-8-14-24(20)17(25)16(23)10-5-7-13-22/h15-16H,1-14,21-23H2,(H,26,27)(H,28,29)/t15-,16+,20-/m1/s1
InChIKeyRCOMPPBMZZCPRQ-GQIGUUNPSA-N
MW414.55 g/mol
LogP0.89
Rot. Bonds15

About (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18637550) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18637550
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Name(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCCCC[C@H](C(=O)O)[C@@]1(C(=O)O)CCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C20H38N4O5/c21-12-6-3-1-2-4-9-15(18(26)27)20(19(28)29)11-8-14-24(20)17(25)16(23)10-5-7-13-22/h15-16H,1-14,21-23H2,(H,26,27)(H,28,29)/t15-,16+,20-/m1/s1
InChIKeyRCOMPPBMZZCPRQ-GQIGUUNPSA-N
XLogP0.89
TPSA172.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CID 18637550) is (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is NCCCCCCC[C@H](C(=O)O)[C@@]1(C(=O)O)CCCN1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RCOMPPBMZZCPRQ-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H38N4O5/c21-12-6-3-1-2-4-9-15(18(26)27)20(19(28)29)11-8-14-24(20)17(25)16(23)10-5-7-13-22/h15-16H,1-14,21-23H2,(H,26,27)(H,28,29)/t15-,16+,20-/m1/s1.
What are the key properties of (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 0.89, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-8-amino-1-carboxyoctyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).