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

C32H51N8O5+ — CID 91261490

IUPACtert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2ncc(N3C/C(=[N+]4\CCCCC4=O)C(NC(=O)OC(C)(C)C)C3)cn2)CC1
InChIInChI=1S/C32H50N8O5/c1-21(2)28(33)37-30(42)38-14-10-23(11-15-38)22(3)12-16-44-29-34-17-24(18-35-29)39-19-25(36-31(43)45-32(4,5)6)26(20-39)40-13-8-7-9-27(40)41/h17-18,21-23,25H,7-16,19-20H2,1-6H3,(H2-,33,36,37,42,43)/p+1/b40-26-
InChIKeyDKAHKIDMNKDXHA-JDQUBRHVSA-O
MW627.81 g/mol
LogP3.60
Rot. Bonds8

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

tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate (PubChem CID 91261490) has the molecular formula C32H51N8O5+ and a molecular weight of 627.81 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
PubChem CID91261490
Molecular FormulaC32H51N8O5+
Molecular Weight627.81 g/mol
Exact Mass627.40
IUPAC Nametert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2ncc(N3C/C(=[N+]4\CCCCC4=O)C(NC(=O)OC(C)(C)C)C3)cn2)CC1
InChIInChI=1S/C32H50N8O5/c1-21(2)28(33)37-30(42)38-14-10-23(11-15-38)22(3)12-16-44-29-34-17-24(18-35-29)39-19-25(36-31(43)45-32(4,5)6)26(20-39)40-13-8-7-9-27(40)41/h17-18,21-23,25H,7-16,19-20H2,1-6H3,(H2-,33,36,37,42,43)/p+1/b40-26-
InChIKeyDKAHKIDMNKDXHA-JDQUBRHVSA-O
XLogP3.60
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.81
LogP ≤ 53.60
H-Bond Donors ≤ 52
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

1-[(3S,4S)-4-Amino-1-(2-{(R)-3-[1-(3-isopropyl-[1,2,4]oxadiazol-5-yl)piperidin-4-yl]butoxy}pyrimidin-5-yl)pyrrolidin-3-yl]piperidin-2-one hydrochloride
CID 46913098
1-[(3S,4S)-4-amino-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]piperidin-2-one
CID 46913099
[(3S,4S)-1-(2-{(R)-3-[1-(3-isopropyl-[1,2,4]oxadiazol-5-yl)piperidin-4-yl]butoxy}pyrimidin-5-yl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamic acid tert-butyl ester
CID 66605995
tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 66605996
tert-butyl N-[(3S,4S)-4-(2-oxopiperidin-1-yl)-1-[2-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 66605997
1-[(3S,4R)-4-amino-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]piperidin-2-one;hydrochloride
CID 66606277
1-[(3S,4S)-4-amino-1-[2-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]piperidin-2-one;hydrochloride
CID 66606279
4-((R)-4-{2-[(3S,4S)-3-tert-Butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbut-3-ynyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606372
1-[4-Amino-1-[2-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]piperidin-2-one
CID 75252019
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
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(5-piperidin-1-ylpyrimidin-2-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91085061
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate (CID 91261490) is tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate is CC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2ncc(N3C/C(=[N+]4\CCCCC4=O)C(NC(=O)OC(C)(C)C)C3)cn2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
The InChIKey is DKAHKIDMNKDXHA-JDQUBRHVSA-O. The full InChI is InChI=1S/C32H50N8O5/c1-21(2)28(33)37-30(42)38-14-10-23(11-15-38)22(3)12-16-44-29-34-17-24(18-35-29)39-19-25(36-31(43)45-32(4,5)6)26(20-39)40-13-8-7-9-27(40)41/h17-18,21-23,25H,7-16,19-20H2,1-6H3,(H2-,33,36,37,42,43)/p+1/b40-26-.
What are the key properties of tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate has a molecular weight of 627.81 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-5-yl]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91261490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).