2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide

C38H45N3O4 — CID 67801153

IUPAC2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide
SMILESCC(=O)Nc1ccc2ccccc2c1[C@@H](C(=O)C[C@H](Cc1cccnc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C38H45N3O4/c1-24(2)35(36-30-15-9-7-13-27(30)17-18-32(36)40-25(3)42)34(44)22-29(20-26-12-11-19-39-23-26)33(43)21-28-14-8-10-16-31(28)37(45)41-38(4,5)6/h7-19,23-24,29,33,35,43H,20-22H2,1-6H3,(H,40,42)(H,41,45)/t29-,33+,35+/m0/s1
InChIKeyBLVNOHUPFOUZFA-HMQVCXRFSA-N
MW607.80 g/mol
LogP6.88
Rot. Bonds12

About 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide

2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide (PubChem CID 67801153) has the molecular formula C38H45N3O4 and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide
PubChem CID67801153
Molecular FormulaC38H45N3O4
Molecular Weight607.80 g/mol
Exact Mass607.34
IUPAC Name2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide
SMILESCC(=O)Nc1ccc2ccccc2c1[C@@H](C(=O)C[C@H](Cc1cccnc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C)C(C)C
InChIInChI=1S/C38H45N3O4/c1-24(2)35(36-30-15-9-7-13-27(30)17-18-32(36)40-25(3)42)34(44)22-29(20-26-12-11-19-39-23-26)33(43)21-28-14-8-10-16-31(28)37(45)41-38(4,5)6/h7-19,23-24,29,33,35,43H,20-22H2,1-6H3,(H,40,42)(H,41,45)/t29-,33+,35+/m0/s1
InChIKeyBLVNOHUPFOUZFA-HMQVCXRFSA-N
XLogP6.88
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,6S,7R)-1-amino-8-[2-(tert-butylcarbamoyl)thiophen-3-yl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
CID 67801100
N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
CID 67781190
N-[(2S,5R,6R)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide
CID 70053299
N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide
CID 57137064
N-(2-benzyl-3-methylbutyl)-2-pyridin-3-ylacetamide
CID 119045205
(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one
CID 58300260
2-(naphthalen-1-ylmethyl)-3-pyridin-3-ylpropanoic acid
CID 14252647
tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-naphthalen-1-ylsulfanyl-1-oxopropan-2-yl]carbamate
CID 10675947
N-tert-butyl-2-[1-[(pyridin-3-ylmethylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053647
N-[(2S)-2-hydroxypropyl]-N'-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]oxamide
CID 51815485
(2R)-2-(1-amino-2-naphthalen-2-yl-2-oxoethyl)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
CID 15953994
2-methyl-N-[6-(pyridin-3-ylmethylamino)pyridazin-3-yl]propanamide
CID 113042074

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide?
The IUPAC name of 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide (CID 67801153) is 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide.
What is the SMILES notation for 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide?
The canonical SMILES for 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide is CC(=O)Nc1ccc2ccccc2c1[C@@H](C(=O)C[C@H](Cc1cccnc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C)C(C)C.
What is the InChIKey of 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide?
The InChIKey is BLVNOHUPFOUZFA-HMQVCXRFSA-N. The full InChI is InChI=1S/C38H45N3O4/c1-24(2)35(36-30-15-9-7-13-27(30)17-18-32(36)40-25(3)42)34(44)22-29(20-26-12-11-19-39-23-26)33(43)21-28-14-8-10-16-31(28)37(45)41-38(4,5)6/h7-19,23-24,29,33,35,43H,20-22H2,1-6H3,(H,40,42)(H,41,45)/t29-,33+,35+/m0/s1.
What are the key properties of 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide?
2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide has a molecular weight of 607.80 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6S)-6-(2-acetamidonaphthalen-1-yl)-2-hydroxy-7-methyl-5-oxo-3-(pyridin-3-ylmethyl)octyl]-N-tert-butylbenzamide is sourced from PubChem (CID 67801153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).