benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate

C31H41N3O7S — CID 129407428

IUPACbenzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCN(S(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C31H41N3O7S/c1-4-40-30(36)26(16-15-23-11-7-5-8-12-23)32-22(2)29(35)34-27(31(37)41-21-24-13-9-6-10-14-24)19-25-17-18-33(20-28(25)34)42(3,38)39/h5-14,22,25-28,32H,4,15-21H2,1-3H3/t22-,25-,26+,27+,28+/m1/s1
InChIKeyPQBBWLZYVBTVJF-RFSBGUOESA-N
MW599.75 g/mol
LogP2.52
Rot. Bonds12

About benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate

benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 129407428) has the molecular formula C31H41N3O7S and a molecular weight of 599.75 g/mol. Its IUPAC name is benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID129407428
Molecular FormulaC31H41N3O7S
Molecular Weight599.75 g/mol
Exact Mass599.27
IUPAC Namebenzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCN(S(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C31H41N3O7S/c1-4-40-30(36)26(16-15-23-11-7-5-8-12-23)32-22(2)29(35)34-27(31(37)41-21-24-13-9-6-10-14-24)19-25-17-18-33(20-28(25)34)42(3,38)39/h5-14,22,25-28,32H,4,15-21H2,1-3H3/t22-,25-,26+,27+,28+/m1/s1
InChIKeyPQBBWLZYVBTVJF-RFSBGUOESA-N
XLogP2.52
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate 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

benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
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
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
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
(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
(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
benzyl (2R,3aR,7aR)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-2-carboxylate
CID 99867085
benzyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 45039164
(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-[[(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,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-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 67187551

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate (CID 129407428) is benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCN(S(C)(=O)=O)C[C@@H]21.
What is the InChIKey of benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is PQBBWLZYVBTVJF-RFSBGUOESA-N. The full InChI is InChI=1S/C31H41N3O7S/c1-4-40-30(36)26(16-15-23-11-7-5-8-12-23)32-22(2)29(35)34-27(31(37)41-21-24-13-9-6-10-14-24)19-25-17-18-33(20-28(25)34)42(3,38)39/h5-14,22,25-28,32H,4,15-21H2,1-3H3/t22-,25-,26+,27+,28+/m1/s1.
What are the key properties of benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate?
benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 599.75 g/mol, XLogP of 2.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 129407428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).