(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C25H39N3O5 — CID 59825302

IUPAC(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)N([C@@H](CCc1ccccc1)C(=O)O)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H39N3O5/c1-25(2,3)28(21(24(32)33)15-14-18-10-5-4-6-11-18)19(12-7-8-16-26)22(29)27-17-9-13-20(27)23(30)31/h4-6,10-11,19-21H,7-9,12-17,26H2,1-3H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyAPIBXPKMZCIJMJ-ACRUOGEOSA-N
MW461.60 g/mol
LogP2.75
Rot. Bonds12

About (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59825302) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID59825302
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)N([C@@H](CCc1ccccc1)C(=O)O)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C25H39N3O5/c1-25(2,3)28(21(24(32)33)15-14-18-10-5-4-6-11-18)19(12-7-8-16-26)22(29)27-17-9-13-20(27)23(30)31/h4-6,10-11,19-21H,7-9,12-17,26H2,1-3H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyAPIBXPKMZCIJMJ-ACRUOGEOSA-N
XLogP2.75
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172866441
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium
CID 70364474

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 59825302) is (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)N([C@@H](CCc1ccccc1)C(=O)O)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is APIBXPKMZCIJMJ-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-25(2,3)28(21(24(32)33)15-14-18-10-5-4-6-11-18)19(12-7-8-16-26)22(29)27-17-9-13-20(27)23(30)31/h4-6,10-11,19-21H,7-9,12-17,26H2,1-3H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 461.60 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59825302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).