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

C32H42N4O6 — CID 99940979

IUPACbenzyl (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
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2CCN(C(=O)NC)C[C@@H]21
InChIInChI=1S/C32H42N4O6/c1-4-41-30(38)26(16-15-23-11-7-5-8-12-23)34-22(2)29(37)36-27(31(39)42-21-24-13-9-6-10-14-24)19-25-17-18-35(20-28(25)36)32(40)33-3/h5-14,22,25-28,34H,4,15-21H2,1-3H3,(H,33,40)/t22-,25-,26-,27-,28+/m1/s1
InChIKeyJACHDHXHEVRTIV-FJUXYKJISA-N
MW578.71 g/mol
LogP2.90
Rot. Bonds11

About 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

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 (PubChem CID 99940979) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID99940979
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Namebenzyl (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
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2CCN(C(=O)NC)C[C@@H]21
InChIInChI=1S/C32H42N4O6/c1-4-41-30(38)26(16-15-23-11-7-5-8-12-23)34-22(2)29(37)36-27(31(39)42-21-24-13-9-6-10-14-24)19-25-17-18-35(20-28(25)36)32(40)33-3/h5-14,22,25-28,34H,4,15-21H2,1-3H3,(H,33,40)/t22-,25-,26-,27-,28+/m1/s1
InChIKeyJACHDHXHEVRTIV-FJUXYKJISA-N
XLogP2.90
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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 (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
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-[[(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
(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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@H]2CCN(C(=O)NC)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is JACHDHXHEVRTIV-FJUXYKJISA-N. The full InChI is InChI=1S/C32H42N4O6/c1-4-41-30(38)26(16-15-23-11-7-5-8-12-23)34-22(2)29(37)36-27(31(39)42-21-24-13-9-6-10-14-24)19-25-17-18-35(20-28(25)36)32(40)33-3/h5-14,22,25-28,34H,4,15-21H2,1-3H3,(H,33,40)/t22-,25-,26-,27-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 578.71 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99940979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).