pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate

C31H43N5O6 — CID 1717

IUPACpyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(CN1CC(=O)C(NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyYCGCXDDZHQMZQY-UHFFFAOYSA-N
MW581.71 g/mol
LogP3.43
Rot. Bonds14

About pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate

pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 1717) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID1717
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Namepyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(CN1CC(=O)C(NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyYCGCXDDZHQMZQY-UHFFFAOYSA-N
XLogP3.43
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Calpain Inhibitor XII
CID 16760340
Carbamic acid, (1-(((3,3-difluoro-2-oxo-1-(phenylmethyl)-5-(2-pyridinyl)pentyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (S-(R*,R*))-
CID 452984
benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327450
Dipeptidyl nitrile, 16b
CID 23648423
(Hydroxyethyl)urea Isostere deriv. 21
CID 454305
{6-Oxo-2-pyridin-3-yl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester
CID 10029970
((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)-pentanoylamino]-4-oxo-pyrrolidin-1-ylmethyl}-butyl)-carbamic acid benzyl ester
CID 10099774
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid pyridin-4-ylmethyl ester
CID 10256440
Cbz-Leu-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-pyrid-2-yl
CID 44362977
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
CID 155510715
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide
CID 155523098
benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155541809

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 1717) is pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)CC(CN1CC(=O)C(NC(=O)C(CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is YCGCXDDZHQMZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40).
What are the key properties of pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate?
pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 581.71 g/mol, XLogP of 3.43, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 1717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).