(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

C31H38N4O8 — CID 99940939

IUPAC(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
SMILESC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@H]2CCN(C(=O)CNC(=O)OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C31H38N4O8/c1-20(33-24(29(38)39)13-12-21-8-4-2-5-9-21)28(37)35-25(30(40)41)16-23-14-15-34(18-26(23)35)27(36)17-32-31(42)43-19-22-10-6-3-7-11-22/h2-11,20,23-26,33H,12-19H2,1H3,(H,32,42)(H,38,39)(H,40,41)/t20-,23-,24-,25+,26+/m1/s1
InChIKeyGKMOIXJEEUCOAH-SWOLCGDXSA-N
MW594.67 g/mol
LogP1.88
Rot. Bonds12

About (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

(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 (PubChem CID 99940939) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99940939
Molecular FormulaC31H38N4O8
Molecular Weight594.67 g/mol
Exact Mass594.27
IUPAC Name(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
SMILESC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@H]2CCN(C(=O)CNC(=O)OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C31H38N4O8/c1-20(33-24(29(38)39)13-12-21-8-4-2-5-9-21)28(37)35-25(30(40)41)16-23-14-15-34(18-26(23)35)27(36)17-32-31(42)43-19-22-10-6-3-7-11-22/h2-11,20,23-26,33H,12-19H2,1H3,(H,32,42)(H,38,39)(H,40,41)/t20-,23-,24-,25+,26+/m1/s1
InChIKeyGKMOIXJEEUCOAH-SWOLCGDXSA-N
XLogP1.88
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(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
(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
benzyl (2S,3aS,7aS)-1-[(2R)-2-[[(2S)-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-carboxylate
CID 129460442
benzyl (2R,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-carboxylate
CID 99940979
(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
(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
2-O-benzyl 6-O-(2,2,2-trichloroethyl) 1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2,6-dicarboxylate
CID 70423228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CNC(=O)OCc3ccccc3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is GKMOIXJEEUCOAH-SWOLCGDXSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-20(33-24(29(38)39)13-12-21-8-4-2-5-9-21)28(37)35-25(30(40)41)16-23-14-15-34(18-26(23)35)27(36)17-32-31(42)43-19-22-10-6-3-7-11-22/h2-11,20,23-26,33H,12-19H2,1H3,(H,32,42)(H,38,39)(H,40,41)/t20-,23-,24-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.67 g/mol, XLogP of 1.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99940939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).