tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate

C32H51F2N8O5+ — CID 91387312

IUPACtert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(=[N+]4CC(F)(F)CCC4O)C(NC(=O)OC(C)(C)C)C3)nc2)CC1
InChIInChI=1S/C32H50F2N8O5/c1-20(2)27(35)39-29(44)40-12-8-22(9-13-40)21(3)10-14-46-23-15-36-28(37-16-23)41-17-24(38-30(45)47-31(4,5)6)25(18-41)42-19-32(33,34)11-7-26(42)43/h15-16,20-22,24,26,43H,7-14,17-19H2,1-6H3,(H2-,35,38,39,44,45)/p+1
InChIKeyFVCDOVMKICEKLP-UHFFFAOYSA-O
MW665.81 g/mol
LogP3.64
Rot. Bonds8

About tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate (PubChem CID 91387312) has the molecular formula C32H51F2N8O5+ and a molecular weight of 665.81 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
PubChem CID91387312
Molecular FormulaC32H51F2N8O5+
Molecular Weight665.81 g/mol
Exact Mass665.39
IUPAC Nametert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(=[N+]4CC(F)(F)CCC4O)C(NC(=O)OC(C)(C)C)C3)nc2)CC1
InChIInChI=1S/C32H50F2N8O5/c1-20(2)27(35)39-29(44)40-12-8-22(9-13-40)21(3)10-14-46-23-15-36-28(37-16-23)41-17-24(38-30(45)47-31(4,5)6)25(18-41)42-19-32(33,34)11-7-26(42)43/h15-16,20-22,24,26,43H,7-14,17-19H2,1-6H3,(H2-,35,38,39,44,45)/p+1
InChIKeyFVCDOVMKICEKLP-UHFFFAOYSA-O
XLogP3.64
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.81
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,4S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 66615425
4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 91128924
tert-butyl N-[(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 163576751
propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 46913197
4-((R)-3-{2-[(3S,4S)-3-tert-Butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yloxy}-1-methylpropyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606382
propan-2-yl 4-[(1S)-1-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
CID 66695998
propan-2-yl 4-[(2R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 70852811
4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 90740075
tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
CID 90803743
4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 90993369
tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
CID 91117141
tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
CID 91214494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate (CID 91387312) is tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate is CC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3CC(=[N+]4CC(F)(F)CCC4O)C(NC(=O)OC(C)(C)C)C3)nc2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
The InChIKey is FVCDOVMKICEKLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H50F2N8O5/c1-20(2)27(35)39-29(44)40-12-8-22(9-13-40)21(3)10-14-46-23-15-36-28(37-16-23)41-17-24(38-30(45)47-31(4,5)6)25(18-41)42-19-32(33,34)11-7-26(42)43/h15-16,20-22,24,26,43H,7-14,17-19H2,1-6H3,(H2-,35,38,39,44,45)/p+1.
What are the key properties of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate has a molecular weight of 665.81 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(5,5-difluoro-2-hydroxypiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91387312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).