tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate

C50H64N4O8 — CID 77149064

IUPACtert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C50H64N4O8/c1-50(2,3)62-47(55)22-27-59-29-31-61-33-32-60-30-28-58-26-11-13-37-12-9-16-39(34-37)48(56)53-45-20-19-41(54-24-7-4-8-25-54)36-43(45)46-35-40(21-23-51-46)49(57)52-44-18-10-15-38-14-5-6-17-42(38)44/h5-6,9,12,14,16-17,19-21,23,34-36,44H,4,7-8,10-11,13,15,18,22,24-33H2,1-3H3,(H,52,57)(H,53,56)
InChIKeyUVPUYBUFCMGWOV-UHFFFAOYSA-N
MW849.08 g/mol
LogP8.53
Rot. Bonds22

About tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 77149064) has the molecular formula C50H64N4O8 and a molecular weight of 849.08 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID77149064
Molecular FormulaC50H64N4O8
Molecular Weight849.08 g/mol
Exact Mass848.47
IUPAC Nametert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C50H64N4O8/c1-50(2,3)62-47(55)22-27-59-29-31-61-33-32-60-30-28-58-26-11-13-37-12-9-16-39(34-37)48(56)53-45-20-19-41(54-24-7-4-8-25-54)36-43(45)46-35-40(21-23-51-46)49(57)52-44-18-10-15-38-14-5-6-17-42(38)44/h5-6,9,12,14,16-17,19-21,23,34-36,44H,4,7-8,10-11,13,15,18,22,24-33H2,1-3H3,(H,52,57)(H,53,56)
InChIKeyUVPUYBUFCMGWOV-UHFFFAOYSA-N
XLogP8.53
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.08
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 70872585
Tert-butyl 3-(2-(2-(2-((3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)-carbamoyl)benzyl)(methyl)amino)ethoxy)ethoxy)ethoxy)propanoate
CID 66586756
Tert-butyl 3-(2-(2-(2-(((6-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl) carbamoyl)pyridin-2-yl)methyl)(methyl)amino)ethoxy) ethoxy) ethoxy)-propanoate
CID 66586813
Tert-butyl 1-(3((4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)phenyl)-2-methyl-1-oxo-5,8,11-trioxa-2-azatetradecan-14-oate
CID 66586842
16-(3-(4-(Diethyl amino)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenylcarbamoyl)phenyl)-4,7,10,13-tetraoxahexadecan-1-oic acid
CID 66587495
2-(5-(diethylamino)-2-(3-(16-oxo-16-(piperazin-1-yl)-4,7,10,13-tetraoxahexadecyl)benzamido)phenyl)-N-(3-(trifluoromethyl)benzyl)isonicotinamide
CID 66587703
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66587717
tert-butyl N-[2-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 66587994
2-(2-(3-(1-amino-3,6,9,12-tetraoxapentadecan-15-yl)benzamido)-5-(diethylamino)phenyl)-N-(3-(trifluoromethyl)benzyl)isonicotinamide
CID 66587995
3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyridin-2-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 66588115
22-(3-(4-(Diethylamino)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenylcarbamoyl)phenyl)-4,7,10,13,16,19-hexaoxadocosan-1-oic acid
CID 66588116
3-[2-[2-[2-[3-[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 66588132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 77149064) is tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is UVPUYBUFCMGWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N4O8/c1-50(2,3)62-47(55)22-27-59-29-31-61-33-32-60-30-28-58-26-11-13-37-12-9-16-39(34-37)48(56)53-45-20-19-41(54-24-7-4-8-25-54)36-43(45)46-35-40(21-23-51-46)49(57)52-44-18-10-15-38-14-5-6-17-42(38)44/h5-6,9,12,14,16-17,19-21,23,34-36,44H,4,7-8,10-11,13,15,18,22,24-33H2,1-3H3,(H,52,57)(H,53,56).
What are the key properties of tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 849.08 g/mol, XLogP of 8.53, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[3-[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 77149064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).