(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

C27H39N3O6 — CID 99940914

IUPAC(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
SMILESCCCCCC(=O)N1CC[C@@H]2C[C@H](C(=O)O)N(C(=O)[C@@H](C)N[C@H](CCc3ccccc3)C(=O)O)[C@H]2C1
InChIInChI=1S/C27H39N3O6/c1-3-4-6-11-24(31)29-15-14-20-16-22(27(35)36)30(23(20)17-29)25(32)18(2)28-21(26(33)34)13-12-19-9-7-5-8-10-19/h5,7-10,18,20-23,28H,3-4,6,11-17H2,1-2H3,(H,33,34)(H,35,36)/t18-,20-,21-,22-,23+/m1/s1
InChIKeyYLWLIDJVICAADS-KNQBKSORSA-N
MW501.62 g/mol
LogP2.53
Rot. Bonds12

About (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

(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 (PubChem CID 99940914) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99940914
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name(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
SMILESCCCCCC(=O)N1CC[C@@H]2C[C@H](C(=O)O)N(C(=O)[C@@H](C)N[C@H](CCc3ccccc3)C(=O)O)[C@H]2C1
InChIInChI=1S/C27H39N3O6/c1-3-4-6-11-24(31)29-15-14-20-16-22(27(35)36)30(23(20)17-29)25(32)18(2)28-21(26(33)34)13-12-19-9-7-5-8-10-19/h5,7-10,18,20-23,28H,3-4,6,11-17H2,1-2H3,(H,33,34)(H,35,36)/t18-,20-,21-,22-,23+/m1/s1
InChIKeyYLWLIDJVICAADS-KNQBKSORSA-N
XLogP2.53
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(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,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
(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,3aS,6aS)-1-[(2S)-2-[[(2S)-1-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
(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,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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC(=O)N1CC[C@@H]2C[C@H](C(=O)O)N(C(=O)[C@@H](C)N[C@H](CCc3ccccc3)C(=O)O)[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is YLWLIDJVICAADS-KNQBKSORSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-3-4-6-11-24(31)29-15-14-20-16-22(27(35)36)30(23(20)17-29)25(32)18(2)28-21(26(33)34)13-12-19-9-7-5-8-10-19/h5,7-10,18,20-23,28H,3-4,6,11-17H2,1-2H3,(H,33,34)(H,35,36)/t18-,20-,21-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.62 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99940914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).