(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid

C22H32N4O5 — CID 59597485

IUPAC(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@]2(N)CCCC[C@]12N
InChIInChI=1S/C22H32N4O5/c1-14(25-16(19(28)29)10-9-15-7-3-2-4-8-15)18(27)26-17(20(30)31)13-21(23)11-5-6-12-22(21,26)24/h2-4,7-8,14,16-17,25H,5-6,9-13,23-24H2,1H3,(H,28,29)(H,30,31)/t14-,16-,17-,21-,22-/m0/s1
InChIKeyNPYFEMRHQXOGMA-VRIJCTRHSA-N
MW432.52 g/mol
LogP0.66
Rot. Bonds8

About (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid

(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid (PubChem CID 59597485) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid
PubChem CID59597485
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@]2(N)CCCC[C@]12N
InChIInChI=1S/C22H32N4O5/c1-14(25-16(19(28)29)10-9-15-7-3-2-4-8-15)18(27)26-17(20(30)31)13-21(23)11-5-6-12-22(21,26)24/h2-4,7-8,14,16-17,25H,5-6,9-13,23-24H2,1H3,(H,28,29)(H,30,31)/t14-,16-,17-,21-,22-/m0/s1
InChIKeyNPYFEMRHQXOGMA-VRIJCTRHSA-N
XLogP0.66
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852369
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822703
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 67789098
1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70359690
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99941006

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid (CID 59597485) is (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@]2(N)CCCC[C@]12N.
What is the InChIKey of (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid?
The InChIKey is NPYFEMRHQXOGMA-VRIJCTRHSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-14(25-16(19(28)29)10-9-15-7-3-2-4-8-15)18(27)26-17(20(30)31)13-21(23)11-5-6-12-22(21,26)24/h2-4,7-8,14,16-17,25H,5-6,9-13,23-24H2,1H3,(H,28,29)(H,30,31)/t14-,16-,17-,21-,22-/m0/s1.
What are the key properties of (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 0.66, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid is sourced from PubChem (CID 59597485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).