tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate

C47H56N6O5 — CID 77149241

IUPACtert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
SMILESCN(CCN1CCCC1C(=O)OC(C)(C)C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C47H56N6O5/c1-47(2,3)58-46(57)42-19-12-26-53(42)28-27-51(4)45(56)35-16-10-15-33(29-35)43(54)50-40-21-20-36(52-24-8-5-9-25-52)31-38(40)41-30-34(22-23-48-41)44(55)49-39-18-11-14-32-13-6-7-17-37(32)39/h6-7,10,13,15-17,20-23,29-31,39,42H,5,8-9,11-12,14,18-19,24-28H2,1-4H3,(H,49,55)(H,50,54)
InChIKeyWEXAABVJHZNODT-UHFFFAOYSA-N
MW785.00 g/mol
LogP7.68
Rot. Bonds11

About tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate

tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 77149241) has the molecular formula C47H56N6O5 and a molecular weight of 785.00 g/mol. Its IUPAC name is tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
PubChem CID77149241
Molecular FormulaC47H56N6O5
Molecular Weight785.00 g/mol
Exact Mass784.43
IUPAC Nametert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate
SMILESCN(CCN1CCCC1C(=O)OC(C)(C)C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C47H56N6O5/c1-47(2,3)58-46(57)42-19-12-26-53(42)28-27-51(4)45(56)35-16-10-15-33(29-35)43(54)50-40-21-20-36(52-24-8-5-9-25-52)31-38(40)41-30-34(22-23-48-41)44(55)49-39-18-11-14-32-13-6-7-17-37(32)39/h6-7,10,13,15-17,20-23,29-31,39,42H,5,8-9,11-12,14,18-19,24-28H2,1-4H3,(H,49,55)(H,50,54)
InChIKeyWEXAABVJHZNODT-UHFFFAOYSA-N
XLogP7.68
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-[2-[2-[methyl-[[1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]piperidin-2-yl]methyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123287719
3-N-methyl-3-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966143
3-N-methyl-3-N-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)ethyl]-1-N-[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 56966073
tert-butyl 4-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]-1,4-diazepane-1-carboxylate
CID 66587567
2-[2-[[3-[2-(1,4-diazepan-1-yl)ethyl-methylcarbamoyl]phenyl]methylamino]-5-piperidin-1-ylphenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
CID 123658311
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
CID 67516763
tert-butyl 3-[[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoate
CID 66586888
tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
CID 86705978
methyl 1-[[3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylate
CID 66588166
1-N-[2-(4-carbamoyl-2-pyridinyl)-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-oxoethyl)benzene-1,3-dicarboxamide
CID 87924248
1-N-[4-(diethylamino)-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]-3-N-methyl-3-N-[2-[methyl-[2-[2-[2-[2-(pyridine-3-carbonylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]benzene-1,3-dicarboxamide
CID 123225353
1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 66588156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate (CID 77149241) is tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate is CN(CCN1CCCC1C(=O)OC(C)(C)C)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is WEXAABVJHZNODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O5/c1-47(2,3)58-46(57)42-19-12-26-53(42)28-27-51(4)45(56)35-16-10-15-33(29-35)43(54)50-40-21-20-36(52-24-8-5-9-25-52)31-38(40)41-30-34(22-23-48-41)44(55)49-39-18-11-14-32-13-6-7-17-37(32)39/h6-7,10,13,15-17,20-23,29-31,39,42H,5,8-9,11-12,14,18-19,24-28H2,1-4H3,(H,49,55)(H,50,54).
What are the key properties of tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 785.00 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[methyl-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 77149241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).