N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide

C34H37N5O5 — CID 70242034

IUPACN-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide
SMILESCOc1ccc(C(C(=O)NC(CCc2ccnc(N)c2)C(=O)NCc2ccc(CC(N)=O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H37N5O5/c1-43-27-12-8-25(9-13-27)32(26-10-14-28(44-2)15-11-26)34(42)39-29(16-7-23-17-18-37-30(35)19-23)33(41)38-21-24-5-3-22(4-6-24)20-31(36)40/h3-6,8-15,17-19,29,32H,7,16,20-21H2,1-2H3,(H2,35,37)(H2,36,40)(H,38,41)(H,39,42)
InChIKeyWXLAOAGSYHKLFL-UHFFFAOYSA-N
MW595.70 g/mol
LogP3.27
Rot. Bonds14

About N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide

N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide (PubChem CID 70242034) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide
PubChem CID70242034
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC NameN-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide
SMILESCOc1ccc(C(C(=O)NC(CCc2ccnc(N)c2)C(=O)NCc2ccc(CC(N)=O)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H37N5O5/c1-43-27-12-8-25(9-13-27)32(26-10-14-28(44-2)15-11-26)34(42)39-29(16-7-23-17-18-37-30(35)19-23)33(41)38-21-24-5-3-22(4-6-24)20-31(36)40/h3-6,8-15,17-19,29,32H,7,16,20-21H2,1-2H3,(H2,35,37)(H2,36,40)(H,38,41)(H,39,42)
InChIKeyWXLAOAGSYHKLFL-UHFFFAOYSA-N
XLogP3.27
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide with MolForge

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Related Compounds

4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-hydroxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]butanamide
CID 70243026
(2R)-4-(2-amino-4-pyridinyl)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]butanamide
CID 70241715
3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide
CID 70242873
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
N-[(4-aminopyrimidin-2-yl)methyl]-3-(4-methoxyphenyl)-2-methylpropanamide
CID 126778756
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
N-[(2R)-5-amino-1-[[4-(2-amino-2-oxoethyl)phenyl]methylamino]-1-oxopentan-2-yl]naphthalene-2-carboxamide
CID 86755737
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide
CID 70280287
(2R)-N-[(4-methoxyphenyl)methyl]-2-(naphthalen-2-ylsulfonylamino)pentanediamide
CID 25484810

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide (CID 70242034) is N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide is COc1ccc(C(C(=O)NC(CCc2ccnc(N)c2)C(=O)NCc2ccc(CC(N)=O)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide?
The InChIKey is WXLAOAGSYHKLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-43-27-12-8-25(9-13-27)32(26-10-14-28(44-2)15-11-26)34(42)39-29(16-7-23-17-18-37-30(35)19-23)33(41)38-21-24-5-3-22(4-6-24)20-31(36)40/h3-6,8-15,17-19,29,32H,7,16,20-21H2,1-2H3,(H2,35,37)(H2,36,40)(H,38,41)(H,39,42).
What are the key properties of N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide?
N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide has a molecular weight of 595.70 g/mol, XLogP of 3.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 70242034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).