tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate

C50H62ClFN8O9S — CID 156882545

IUPACtert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOCCCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)CCC(=O)Nc1cccc2c1CN(C1CCC(O)NC1=O)C2=O
InChIInChI=1S/C50H62ClFN8O9S/c1-49(2,3)69-48(66)59(26-20-42(62)56-37-13-7-11-34-35(37)31-60(45(34)64)38-16-17-41(61)58-44(38)63)25-9-28-67-27-5-4-23-53-46(65)50(30-32-10-6-15-40(55-32)57-47-54-24-29-70-47)21-18-33(19-22-50)68-39-14-8-12-36(51)43(39)52/h6-8,10-15,24,29,33,38,41,61H,4-5,9,16-23,25-28,30-31H2,1-3H3,(H,53,65)(H,56,62)(H,58,63)(H,54,55,57)
InChIKeyDIUWGEFILUPNGE-UHFFFAOYSA-N
MW1005.61 g/mol
LogP7.75
Rot. Bonds21

About tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 156882545) has the molecular formula C50H62ClFN8O9S and a molecular weight of 1005.61 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID156882545
Molecular FormulaC50H62ClFN8O9S
Molecular Weight1005.61 g/mol
Exact Mass1004.40
IUPAC Nametert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOCCCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)CCC(=O)Nc1cccc2c1CN(C1CCC(O)NC1=O)C2=O
InChIInChI=1S/C50H62ClFN8O9S/c1-49(2,3)69-48(66)59(26-20-42(62)56-37-13-7-11-34-35(37)31-60(45(34)64)38-16-17-41(61)58-44(38)63)25-9-28-67-27-5-4-23-53-46(65)50(30-32-10-6-15-40(55-32)57-47-54-24-29-70-47)21-18-33(19-22-50)68-39-14-8-12-36(51)43(39)52/h6-8,10-15,24,29,33,38,41,61H,4-5,9,16-23,25-28,30-31H2,1-3H3,(H,53,65)(H,56,62)(H,58,63)(H,54,55,57)
InChIKeyDIUWGEFILUPNGE-UHFFFAOYSA-N
XLogP7.75
TPSA213.65 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.61
LogP ≤ 57.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate (CID 156882545) is tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)N(CCCOCCCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)CCC(=O)Nc1cccc2c1CN(C1CCC(O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is DIUWGEFILUPNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62ClFN8O9S/c1-49(2,3)69-48(66)59(26-20-42(62)56-37-13-7-11-34-35(37)31-60(45(34)64)38-16-17-41(61)58-44(38)63)25-9-28-67-27-5-4-23-53-46(65)50(30-32-10-6-15-40(55-32)57-47-54-24-29-70-47)21-18-33(19-22-50)68-39-14-8-12-36(51)43(39)52/h6-8,10-15,24,29,33,38,41,61H,4-5,9,16-23,25-28,30-31H2,1-3H3,(H,53,65)(H,56,62)(H,58,63)(H,54,55,57).
What are the key properties of tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 1005.61 g/mol, XLogP of 7.75, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butoxy]propyl]-N-[3-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 156882545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).