(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

C23H32N4O6 — CID 99941000

IUPAC(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCN(C(=O)CN)C[C@@H]21
InChIInChI=1S/C23H32N4O6/c1-14(25-17(22(30)31)8-7-15-5-3-2-4-6-15)21(29)27-18(23(32)33)11-16-9-10-26(13-19(16)27)20(28)12-24/h2-6,14,16-19,25H,7-13,24H2,1H3,(H,30,31)(H,32,33)/t14-,16+,17+,18+,19-/m0/s1
InChIKeyKGCIHKDWWBNOTE-IJCBKZNRSA-N
MW460.53 g/mol
LogP-0.09
Rot. Bonds9

About (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid (PubChem CID 99941000) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
PubChem CID99941000
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCN(C(=O)CN)C[C@@H]21
InChIInChI=1S/C23H32N4O6/c1-14(25-17(22(30)31)8-7-15-5-3-2-4-6-15)21(29)27-18(23(32)33)11-16-9-10-26(13-19(16)27)20(28)12-24/h2-6,14,16-19,25H,7-13,24H2,1H3,(H,30,31)(H,32,33)/t14-,16+,17+,18+,19-/m0/s1
InChIKeyKGCIHKDWWBNOTE-IJCBKZNRSA-N
XLogP-0.09
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R,3aR,7aR)-6-acetyl-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 129407436
(2R,3aR,7aR)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6-hexanoyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99940914
(2S,3aR,7aR)-1-[(2R)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6-[2-(phenylmethoxycarbonylamino)acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99940939
(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
(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,7aR)-1-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylcarbamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99906751
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(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
(2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 129407433
(2R,3aR,7aR)-1-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylsulfamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99940983

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-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 99941000) is (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid is C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCN(C(=O)CN)C[C@@H]21.
What is the InChIKey of (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is KGCIHKDWWBNOTE-IJCBKZNRSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-14(25-17(22(30)31)8-7-15-5-3-2-4-6-15)21(29)27-18(23(32)33)11-16-9-10-26(13-19(16)27)20(28)12-24/h2-6,14,16-19,25H,7-13,24H2,1H3,(H,30,31)(H,32,33)/t14-,16+,17+,18+,19-/m0/s1.
What are the key properties of (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid?
(2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of -0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-6-(2-aminoacetyl)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 99941000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).