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

C30H43N3O4S — CID 5275835

IUPACtert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3/t24?,27?,30-/m1/s1
InChIKeyHGEYRNZLJKMQLY-ROBZXWEHSA-N
MW541.76 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 5275835) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID5275835
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Nametert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3/t24?,27?,30-/m1/s1
InChIKeyHGEYRNZLJKMQLY-ROBZXWEHSA-N
XLogP4.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 5275835) is tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-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-methyl-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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CN(C[C@@](C)(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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is HGEYRNZLJKMQLY-ROBZXWEHSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-29(2,3)37-28(34)33-20-16-24-22-32(19-17-27(24)33)21-18-30(4,25-12-8-6-9-13-25)23-31(5)38(35,36)26-14-10-7-11-15-26/h6-15,24,27H,16-23H2,1-5H3/t24?,27?,30-/m1/s1.
What are the key properties of tert-butyl 5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 541.76 g/mol, XLogP of 4.99, 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-methyl-3-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 5275835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).