2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C28H33N3O4 — CID 67692676

IUPAC2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1
InChIInChI=1S/C28H33N3O4/c1-28(2,29)27(34)31-25(19-35-18-21-8-4-3-5-9-21)26(33)30-16-20-12-14-22(15-13-20)24-11-7-6-10-23(24)17-32/h3-15,25,32H,16-19,29H2,1-2H3,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyIFWQEBZKFDRLLG-RUZDIDTESA-N
MW475.59 g/mol
LogP2.90
Rot. Bonds11

About 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 67692676) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
PubChem CID67692676
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1
InChIInChI=1S/C28H33N3O4/c1-28(2,29)27(34)31-25(19-35-18-21-8-4-3-5-9-21)26(33)30-16-20-12-14-22(15-13-20)24-11-7-6-10-23(24)17-32/h3-15,25,32H,16-19,29H2,1-2H3,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyIFWQEBZKFDRLLG-RUZDIDTESA-N
XLogP2.90
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22883358
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22883303
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[2-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-phenylbutanamide
CID 54211118
[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
(2R)-2-amino-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286412
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 67692676) is 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1.
What is the InChIKey of 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The InChIKey is IFWQEBZKFDRLLG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O4/c1-28(2,29)27(34)31-25(19-35-18-21-8-4-3-5-9-21)26(33)30-16-20-12-14-22(15-13-20)24-11-7-6-10-23(24)17-32/h3-15,25,32H,16-19,29H2,1-2H3,(H,30,33)(H,31,34)/t25-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 475.59 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 67692676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).