tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H42N4O6S — CID 69257069

IUPACtert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1
InChIInChI=1S/C33H42N4O6S/c1-22-8-11-26(12-9-22)44(41,42)37-19-16-34-31(39)29(37)21-30(38)35-28-7-5-6-25-20-24(10-13-27(25)28)23-14-17-36(18-15-23)32(40)43-33(2,3)4/h8-14,20,28-29H,5-7,15-19,21H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+/m1/s1
InChIKeyWLTLOLSKCYVMJI-WDYNHAJCSA-N
MW622.79 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 69257069) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID69257069
Molecular FormulaC33H42N4O6S
Molecular Weight622.79 g/mol
Exact Mass622.28
IUPAC Nametert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1
InChIInChI=1S/C33H42N4O6S/c1-22-8-11-26(12-9-22)44(41,42)37-19-16-34-31(39)29(37)21-30(38)35-28-7-5-6-25-20-24(10-13-27(25)28)23-14-17-36(18-15-23)32(40)43-33(2,3)4/h8-14,20,28-29H,5-7,15-19,21H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+/m1/s1
InChIKeyWLTLOLSKCYVMJI-WDYNHAJCSA-N
XLogP4.09
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(1,2,3,6-tetrahydropyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 69080794
3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 69256710
[5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680149
[(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680148
N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 59747906
methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
CID 69257991
methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 69259204
[(5R)-5-[[2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] fluoromethanesulfonate
CID 89208321
N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 71033758
N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 69256842
N-[(1R)-6-[3-(2,2-dimethylpropylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 11203857
N-[(1R)-6-[(2-methoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 69256682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 69257069) is tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(C4=CCN(C(=O)OC(C)(C)C)CC4)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WLTLOLSKCYVMJI-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-22-8-11-26(12-9-22)44(41,42)37-19-16-34-31(39)29(37)21-30(38)35-28-7-5-6-25-20-24(10-13-27(25)28)23-14-17-36(18-15-23)32(40)43-33(2,3)4/h8-14,20,28-29H,5-7,15-19,21H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+/m1/s1.
What are the key properties of tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 622.79 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5R)-5-[[2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 69257069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).