tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate

C40H58FN5O9S — CID 175953088

IUPACtert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate
SMILESCOc1c(F)cccc1NC(=S)C1C(=O)N(C(=O)OC(C)(C)C)CC(CCC(OC)OC)C1NCc1ccncc1OCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H58FN5O9S/c1-39(2,3)54-37(48)45-19-11-12-25(22-45)24-53-30-21-42-18-17-26(30)20-43-33-27(15-16-31(50-7)51-8)23-46(38(49)55-40(4,5)6)36(47)32(33)35(56)44-29-14-10-13-28(41)34(29)52-9/h10,13-14,17-18,21,25,27,31-33,43H,11-12,15-16,19-20,22-24H2,1-9H3,(H,44,56)
InChIKeyCNJPLNNNJPQRPW-UHFFFAOYSA-N
MW804.00 g/mol
LogP6.56
Rot. Bonds14

About tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate

tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate (PubChem CID 175953088) has the molecular formula C40H58FN5O9S and a molecular weight of 804.00 g/mol. Its IUPAC name is tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate
PubChem CID175953088
Molecular FormulaC40H58FN5O9S
Molecular Weight804.00 g/mol
Exact Mass803.39
IUPAC Nametert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate
SMILESCOc1c(F)cccc1NC(=S)C1C(=O)N(C(=O)OC(C)(C)C)CC(CCC(OC)OC)C1NCc1ccncc1OCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C40H58FN5O9S/c1-39(2,3)54-37(48)45-19-11-12-25(22-45)24-53-30-21-42-18-17-26(30)20-43-33-27(15-16-31(50-7)51-8)23-46(38(49)55-40(4,5)6)36(47)32(33)35(56)44-29-14-10-13-28(41)34(29)52-9/h10,13-14,17-18,21,25,27,31-33,43H,11-12,15-16,19-20,22-24H2,1-9H3,(H,44,56)
InChIKeyCNJPLNNNJPQRPW-UHFFFAOYSA-N
XLogP6.56
TPSA150.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate (CID 175953088) is tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate is COc1c(F)cccc1NC(=S)C1C(=O)N(C(=O)OC(C)(C)C)CC(CCC(OC)OC)C1NCc1ccncc1OCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate?
The InChIKey is CNJPLNNNJPQRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58FN5O9S/c1-39(2,3)54-37(48)45-19-11-12-25(22-45)24-53-30-21-42-18-17-26(30)20-43-33-27(15-16-31(50-7)51-8)23-46(38(49)55-40(4,5)6)36(47)32(33)35(56)44-29-14-10-13-28(41)34(29)52-9/h10,13-14,17-18,21,25,27,31-33,43H,11-12,15-16,19-20,22-24H2,1-9H3,(H,44,56).
What are the key properties of tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate?
tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate has a molecular weight of 804.00 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,3-dimethoxypropyl)-3-[(3-fluoro-2-methoxyphenyl)carbamothioyl]-4-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-4-pyridinyl]methylamino]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 175953088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).