tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

C33H44N4O3 — CID 58699972

IUPACtert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(CCCc1cccnc1)CCCc1cccnc1
InChIInChI=1S/C33H44N4O3/c1-33(2,3)40-32(39)37(5)30(23-26-13-7-6-8-14-26)31(38)36(4)29(19-9-15-27-17-11-21-34-24-27)20-10-16-28-18-12-22-35-25-28/h6-8,11-14,17-18,21-22,24-25,29-30H,9-10,15-16,19-20,23H2,1-5H3/t30-/m0/s1
InChIKeyFCUXUDWORDTJLR-PMERELPUSA-N
MW544.74 g/mol
LogP6.13
Rot. Bonds13

About tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (PubChem CID 58699972) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
PubChem CID58699972
Molecular FormulaC33H44N4O3
Molecular Weight544.74 g/mol
Exact Mass544.34
IUPAC Nametert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(CCCc1cccnc1)CCCc1cccnc1
InChIInChI=1S/C33H44N4O3/c1-33(2,3)40-32(39)37(5)30(23-26-13-7-6-8-14-26)31(38)36(4)29(19-9-15-27-17-11-21-34-24-27)20-10-16-28-18-12-22-35-25-28/h6-8,11-14,17-18,21-22,24-25,29-30H,9-10,15-16,19-20,23H2,1-5H3/t30-/m0/s1
InChIKeyFCUXUDWORDTJLR-PMERELPUSA-N
XLogP6.13
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide
CID 59963943
tert-butyl N-(1-amino-6-phenylhexan-3-yl)-N-methylcarbamate
CID 123267739
lithium;methyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid;hydroxide
CID 167666478
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]butanoic acid
CID 118973535
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]pentanoic acid
CID 145044145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (CID 58699972) is tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is CN(C(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(CCCc1cccnc1)CCCc1cccnc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The InChIKey is FCUXUDWORDTJLR-PMERELPUSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-33(2,3)40-32(39)37(5)30(23-26-13-7-6-8-14-26)31(38)36(4)29(19-9-15-27-17-11-21-34-24-27)20-10-16-28-18-12-22-35-25-28/h6-8,11-14,17-18,21-22,24-25,29-30H,9-10,15-16,19-20,23H2,1-5H3/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate has a molecular weight of 544.74 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58699972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).