tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C29H41N3O4S — CID 6320581

IUPACtert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C[C@@H](CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O4S/c1-29(2,3)36-28(33)32-20-16-25-22-31(19-17-27(25)32)18-15-24(23-11-7-5-8-12-23)21-30(4)37(34,35)26-13-9-6-10-14-26/h5-14,24-25,27H,15-22H2,1-4H3/t24-,25?,27?/m1/s1
InChIKeyMRUDBBXMRPEBRY-VTRCLXOYSA-N
MW527.73 g/mol
LogP4.81
Rot. Bonds8

About tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 6320581) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID6320581
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C[C@@H](CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O4S/c1-29(2,3)36-28(33)32-20-16-25-22-31(19-17-27(25)32)18-15-24(23-11-7-5-8-12-23)21-30(4)37(34,35)26-13-9-6-10-14-26/h5-14,24-25,27H,15-22H2,1-4H3/t24-,25?,27?/m1/s1
InChIKeyMRUDBBXMRPEBRY-VTRCLXOYSA-N
XLogP4.81
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 6320581) is tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CN(C[C@@H](CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is MRUDBBXMRPEBRY-VTRCLXOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-29(2,3)36-28(33)32-20-16-25-22-31(19-17-27(25)32)18-15-24(23-11-7-5-8-12-23)21-30(4)37(34,35)26-13-9-6-10-14-26/h5-14,24-25,27H,15-22H2,1-4H3/t24-,25?,27?/m1/s1.
What are the key properties of tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 527.73 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 6320581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).