N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide

C35H46N6O7 — CID 135236551

IUPACN-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide
SMILESCc1ccc(CNC(=O)C(COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)C(NC(=O)CN2CCOCC2)C(C)O)cc1
InChIInChI=1S/C35H46N6O7/c1-23-9-11-25(12-10-23)20-37-33(45)29(38-34(46)31(24(2)42)39-30(43)21-41-13-15-47-16-14-41)22-48-28-8-6-7-26(18-28)17-27(19-36)32(44)40-35(3,4)5/h6-12,17-18,24,29,31,42H,13-16,20-22H2,1-5H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)
InChIKeyDUCJGDQSBQJTIE-UHFFFAOYSA-N
MW662.79 g/mol
LogP1.19
Rot. Bonds14

About N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide

N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide (PubChem CID 135236551) has the molecular formula C35H46N6O7 and a molecular weight of 662.79 g/mol. Its IUPAC name is N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide
PubChem CID135236551
Molecular FormulaC35H46N6O7
Molecular Weight662.79 g/mol
Exact Mass662.34
IUPAC NameN-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide
SMILESCc1ccc(CNC(=O)C(COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)C(NC(=O)CN2CCOCC2)C(C)O)cc1
InChIInChI=1S/C35H46N6O7/c1-23-9-11-25(12-10-23)20-37-33(45)29(38-34(46)31(24(2)42)39-30(43)21-41-13-15-47-16-14-41)22-48-28-8-6-7-26(18-28)17-27(19-36)32(44)40-35(3,4)5/h6-12,17-18,24,29,31,42H,13-16,20-22H2,1-5H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)
InChIKeyDUCJGDQSBQJTIE-UHFFFAOYSA-N
XLogP1.19
TPSA182.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.79
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide?
The IUPAC name of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide (CID 135236551) is N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide.
What is the SMILES notation for N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide?
The canonical SMILES for N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide is Cc1ccc(CNC(=O)C(COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)C(NC(=O)CN2CCOCC2)C(C)O)cc1.
What is the InChIKey of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide?
The InChIKey is DUCJGDQSBQJTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O7/c1-23-9-11-25(12-10-23)20-37-33(45)29(38-34(46)31(24(2)42)39-30(43)21-41-13-15-47-16-14-41)22-48-28-8-6-7-26(18-28)17-27(19-36)32(44)40-35(3,4)5/h6-12,17-18,24,29,31,42H,13-16,20-22H2,1-5H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44).
What are the key properties of N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide?
N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide has a molecular weight of 662.79 g/mol, XLogP of 1.19, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(2-morpholin-4-ylacetyl)amino]butanamide is sourced from PubChem (CID 135236551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).