N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide

C25H29N3O5 — CID 57045527

IUPACN-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CO)CNC(=O)c1ccccc1
InChIInChI=1S/C25H29N3O5/c1-24(17-29,16-27-22(32)19-11-7-4-8-12-19)25(23(33)26-2,15-18-9-5-3-6-10-18)28-20(30)13-14-21(28)31/h3-14,29-31H,15-17H2,1-2H3,(H,26,33)(H,27,32)/t24-,25-/m0/s1
InChIKeyNQDZBUMLJNEBTG-DQEYMECFSA-N
MW451.52 g/mol
LogP2.01
Rot. Bonds9

About N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide

N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide (PubChem CID 57045527) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide
PubChem CID57045527
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CO)CNC(=O)c1ccccc1
InChIInChI=1S/C25H29N3O5/c1-24(17-29,16-27-22(32)19-11-7-4-8-12-19)25(23(33)26-2,15-18-9-5-3-6-10-18)28-20(30)13-14-21(28)31/h3-14,29-31H,15-17H2,1-2H3,(H,26,33)(H,27,32)/t24-,25-/m0/s1
InChIKeyNQDZBUMLJNEBTG-DQEYMECFSA-N
XLogP2.01
TPSA123.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?
The IUPAC name of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide (CID 57045527) is N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide.
What is the SMILES notation for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?
The canonical SMILES for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@](C)(CO)CNC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?
The InChIKey is NQDZBUMLJNEBTG-DQEYMECFSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-24(17-29,16-27-22(32)19-11-7-4-8-12-19)25(23(33)26-2,15-18-9-5-3-6-10-18)28-20(30)13-14-21(28)31/h3-14,29-31H,15-17H2,1-2H3,(H,26,33)(H,27,32)/t24-,25-/m0/s1.
What are the key properties of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide?
N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide has a molecular weight of 451.52 g/mol, XLogP of 2.01, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-(hydroxymethyl)-2-methyl-4-(methylamino)-4-oxobutyl]benzamide is sourced from PubChem (CID 57045527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).