tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate

C22H35N3O5S2 — CID 66590746

IUPACtert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCC(C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5S2/c1-6-8-18(24(5)21(27)30-22(2,3)4)20(26)23-17-11-10-15-13-25(14-16(15)17)32(28,29)19-9-7-12-31-19/h7,9,12,15-18H,6,8,10-11,13-14H2,1-5H3,(H,23,26)/t15-,16+,17+,18?/m1/s1
InChIKeyBBEFHDNZTYXGGO-KKSQLVLISA-N
MW485.67 g/mol
LogP3.30
Rot. Bonds7

About tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 66590746) has the molecular formula C22H35N3O5S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID66590746
Molecular FormulaC22H35N3O5S2
Molecular Weight485.67 g/mol
Exact Mass485.20
IUPAC Nametert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCCCC(C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5S2/c1-6-8-18(24(5)21(27)30-22(2,3)4)20(26)23-17-11-10-15-13-25(14-16(15)17)32(28,29)19-9-7-12-31-19/h7,9,12,15-18H,6,8,10-11,13-14H2,1-5H3,(H,23,26)/t15-,16+,17+,18?/m1/s1
InChIKeyBBEFHDNZTYXGGO-KKSQLVLISA-N
XLogP3.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate 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

tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590455
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590885
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 66591209
tert-butyl N-methyl-N-(1-thiophen-2-ylsulfonylpiperidin-3-yl)carbamate
CID 71647043
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 66590469
[(2S)-1-[[(3aS,4R,6aR)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-6,6-dimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590673
2-ethyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)butanamide
CID 110823252
N-butan-2-yl-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 134006152
tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate
CID 67400946
tert-butyl N-[3-oxo-3-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)amino]propyl]carbamate
CID 108558943
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-propan-2-ylcarbamic acid
CID 66590594
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate
CID 66591120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate (CID 66590746) is tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate is CCCC(C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is BBEFHDNZTYXGGO-KKSQLVLISA-N. The full InChI is InChI=1S/C22H35N3O5S2/c1-6-8-18(24(5)21(27)30-22(2,3)4)20(26)23-17-11-10-15-13-25(14-16(15)17)32(28,29)19-9-7-12-31-19/h7,9,12,15-18H,6,8,10-11,13-14H2,1-5H3,(H,23,26)/t15-,16+,17+,18?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 485.67 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3aR,4S,6aS)-2-thiophen-2-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 66590746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).