N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide

C32H35N3O5 — CID 57097521

IUPACN-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNC(=O)c1ccccc1)COCc1ccccc1
InChIInChI=1S/C32H35N3O5/c1-31(23-40-21-25-14-8-4-9-15-25,22-34-29(38)26-16-10-5-11-17-26)32(30(39)33-2,20-24-12-6-3-7-13-24)35-27(36)18-19-28(35)37/h3-19,36-37H,20-23H2,1-2H3,(H,33,39)(H,34,38)/t31-,32-/m0/s1
InChIKeyDQAKGQRJSNPYCF-ACHIHNKUSA-N
MW541.65 g/mol
LogP4.24
Rot. Bonds12

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

N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide (PubChem CID 57097521) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide
PubChem CID57097521
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC NameN-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide
SMILESCNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNC(=O)c1ccccc1)COCc1ccccc1
InChIInChI=1S/C32H35N3O5/c1-31(23-40-21-25-14-8-4-9-15-25,22-34-29(38)26-16-10-5-11-17-26)32(30(39)33-2,20-24-12-6-3-7-13-24)35-27(36)18-19-28(35)37/h3-19,36-37H,20-23H2,1-2H3,(H,33,39)(H,34,38)/t31-,32-/m0/s1
InChIKeyDQAKGQRJSNPYCF-ACHIHNKUSA-N
XLogP4.24
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.24
H-Bond Donors ≤ 54
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-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide?
The IUPAC name of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide (CID 57097521) is N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide.
What is the SMILES notation for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide?
The canonical SMILES for N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide is CNC(=O)[C@](Cc1ccccc1)(n1c(O)ccc1O)[C@@](C)(CNC(=O)c1ccccc1)COCc1ccccc1.
What is the InChIKey of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide?
The InChIKey is DQAKGQRJSNPYCF-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-31(23-40-21-25-14-8-4-9-15-25,22-34-29(38)26-16-10-5-11-17-26)32(30(39)33-2,20-24-12-6-3-7-13-24)35-27(36)18-19-28(35)37/h3-19,36-37H,20-23H2,1-2H3,(H,33,39)(H,34,38)/t31-,32-/m0/s1.
What are the key properties of N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide?
N-[(2R,3R)-3-benzyl-3-(2,5-dihydroxypyrrol-1-yl)-2-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 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-methyl-4-(methylamino)-4-oxo-2-(phenylmethoxymethyl)butyl]benzamide is sourced from PubChem (CID 57097521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).