3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide

C45H53N5O9 — CID 159967091

IUPAC3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
SMILESCOCCOCCOCCNC(=O)c1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CC(N)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1
InChIInChI=1S/C45H53N5O9/c1-45(2,3)32-24-30(26-41(46)51)42(56-6)39(27-32)50-44(53)49-38-11-12-40(37-10-8-7-9-36(37)38)59-34-13-14-47-33(28-34)22-29-21-31(25-35(23-29)55-5)43(52)48-15-16-57-19-20-58-18-17-54-4/h7-14,21,23-25,27-28H,15-20,22,26H2,1-6H3,(H2,46,51)(H,48,52)(H2,49,50,53)
InChIKeyOEBLZEZJDPWODU-UHFFFAOYSA-N
MW807.94 g/mol
LogP7.01
Rot. Bonds20

About 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide

3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide (PubChem CID 159967091) has the molecular formula C45H53N5O9 and a molecular weight of 807.94 g/mol. Its IUPAC name is 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
PubChem CID159967091
Molecular FormulaC45H53N5O9
Molecular Weight807.94 g/mol
Exact Mass807.38
IUPAC Name3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
SMILESCOCCOCCOCCNC(=O)c1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CC(N)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1
InChIInChI=1S/C45H53N5O9/c1-45(2,3)32-24-30(26-41(46)51)42(56-6)39(27-32)50-44(53)49-38-11-12-40(37-10-8-7-9-36(37)38)59-34-13-14-47-33(28-34)22-29-21-31(25-35(23-29)55-5)43(52)48-15-16-57-19-20-58-18-17-54-4/h7-14,21,23-25,27-28H,15-20,22,26H2,1-6H3,(H2,46,51)(H,48,52)(H2,49,50,53)
InChIKeyOEBLZEZJDPWODU-UHFFFAOYSA-N
XLogP7.01
TPSA181.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide with MolForge

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Related Compounds

2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
CID 144866950
2-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-(difluoromethoxy)phenoxy]ethoxy]ethoxy]acetic acid
CID 159450322
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 148788033
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 162178527
[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
CID 23505901
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 158294201
1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 159071127
3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 144866951
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 10282601
1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
CID 10278706
2-[3-[[4-[(2-anilino-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
CID 118168482
3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 155396434

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?
The IUPAC name of 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide (CID 159967091) is 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide.
What is the SMILES notation for 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?
The canonical SMILES for 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide is COCCOCCOCCNC(=O)c1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CC(N)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1.
What is the InChIKey of 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?
The InChIKey is OEBLZEZJDPWODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O9/c1-45(2,3)32-24-30(26-41(46)51)42(56-6)39(27-32)50-44(53)49-38-11-12-40(37-10-8-7-9-36(37)38)59-34-13-14-47-33(28-34)22-29-21-31(25-35(23-29)55-5)43(52)48-15-16-57-19-20-58-18-17-54-4/h7-14,21,23-25,27-28H,15-20,22,26H2,1-6H3,(H2,46,51)(H,48,52)(H2,49,50,53).
What are the key properties of 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?
3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide has a molecular weight of 807.94 g/mol, XLogP of 7.01, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[3-(2-amino-2-oxoethyl)-5-tert-butyl-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-5-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide is sourced from PubChem (CID 159967091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).