(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C22H40N4O5 — CID 14674574

IUPAC(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N[C@@H](CCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H40N4O5/c23-12-4-3-7-17(20(27)26-15-5-9-19(26)22(30)31)25-18(21(28)29)8-2-1-6-16-10-13-24-14-11-16/h16-19,24-25H,1-15,23H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1
InChIKeyHCXAPFSPEVBCGR-FHWLQOOXSA-N
MW440.59 g/mol
LogP1.16
Rot. Bonds14

About (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14674574) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14674574
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N[C@@H](CCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H40N4O5/c23-12-4-3-7-17(20(27)26-15-5-9-19(26)22(30)31)25-18(21(28)29)8-2-1-6-16-10-13-24-14-11-16/h16-19,24-25H,1-15,23H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1
InChIKeyHCXAPFSPEVBCGR-FHWLQOOXSA-N
XLogP1.16
TPSA144.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Perindoprilat
CID 72022
(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10885344
H-Leu-Lys-Pro-OH
CID 10473477
1-[2-(1-Carboxy-butylamino)-propionyl]-octahydro-indole-2-carboxylic acid
CID 44373634
(2S)-1-[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10272260
N-(8-amino-1-carboxyoctyl)-alanyl-proline
CID 5487171
H-DL-Lys-D-gGlu-Oic-OH
CID 44317098
1-[2-(1-Carboxy-butylamino)-acetyl]-octahydro-indole-2-carboxylic acid
CID 73353127
1-[(2R)-2-(1-carboxybutylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 44373617
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]hexanoic acid
CID 25159800
Val-Leu-Ile-Val-Pro
CID 102386692

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 14674574) is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N[C@@H](CCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HCXAPFSPEVBCGR-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H40N4O5/c23-12-4-3-7-17(20(27)26-15-5-9-19(26)22(30)31)25-18(21(28)29)8-2-1-6-16-10-13-24-14-11-16/h16-19,24-25H,1-15,23H2,(H,28,29)(H,30,31)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 440.59 g/mol, XLogP of 1.16, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-5-piperidin-4-ylpentyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14674574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).