tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C28H39N3O4S — CID 90323145

IUPACtert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCN(C[C@@](C)(CCN1C[C@H]2CN(C(=O)OC(C)(C)C)[C@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-27(2,3)35-26(32)31-19-22-18-30(20-25(22)31)17-16-28(4,23-12-8-6-9-13-23)21-29(5)36(33,34)24-14-10-7-11-15-24/h6-15,22,25H,16-21H2,1-5H3/t22-,25-,28+/m0/s1
InChIKeyURVVBHIMJYCJMG-NAYZPBBASA-N
MW513.70 g/mol
LogP4.21
Rot. Bonds8

About tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 90323145) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID90323145
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Nametert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCN(C[C@@](C)(CCN1C[C@H]2CN(C(=O)OC(C)(C)C)[C@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-27(2,3)35-26(32)31-19-22-18-30(20-25(22)31)17-16-28(4,23-12-8-6-9-13-23)21-29(5)36(33,34)24-14-10-7-11-15-24/h6-15,22,25H,16-21H2,1-5H3/t22-,25-,28+/m0/s1
InChIKeyURVVBHIMJYCJMG-NAYZPBBASA-N
XLogP4.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-2-methyl-2-phenylbutyl]-methylsulfamoyl]phenyl]propanoate
CID 158513943
N-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 6320583
N-[(2S)-4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-2-methyl-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 5275836
(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
CID 90322569
benzyl 4-[[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]amino]but-2-enoate
CID 70153397
N-[(2S)-3-methoxy-2-methyl-2-phenylpropyl]-N-methylbenzenesulfonamide
CID 90322547
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
(4-nitrophenyl)methyl N-[8-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylcarbamate
CID 90323132
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118221119

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 90323145) is tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CN(C[C@@](C)(CCN1C[C@H]2CN(C(=O)OC(C)(C)C)[C@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is URVVBHIMJYCJMG-NAYZPBBASA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-27(2,3)35-26(32)31-19-22-18-30(20-25(22)31)17-16-28(4,23-12-8-6-9-13-23)21-29(5)36(33,34)24-14-10-7-11-15-24/h6-15,22,25H,16-21H2,1-5H3/t22-,25-,28+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 90323145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).