3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide

C44H51N9O6 — CID 90718580

IUPAC3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide
SMILESCCOc1ccc2[nH]cc(C[C@@H](C)NC(=O)c3ccc(NC4CCCCC4)c(N)c3)c2c1.[N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H34N4O2.C18H17N5O4/c1-3-32-21-10-12-24-22(15-21)19(16-28-24)13-17(2)29-26(31)18-9-11-25(23(27)14-18)30-20-7-5-4-6-8-20;19-23-22-15-5-3-14(4-6-15)18(26)21-10-9-20-17(25)12-27-16-7-1-13(11-24)2-8-16/h9-12,14-17,20,28,30H,3-8,13,27H2,1-2H3,(H,29,31);1-8,11H,9-10,12H2,(H,20,25)(H,21,26)/t17-;/m1./s1
InChIKeyRCDHWVBWCZJMGU-UNTBIKODSA-N
MW801.95 g/mol
LogP7.62
Rot. Bonds17

About 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide

3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide (PubChem CID 90718580) has the molecular formula C44H51N9O6 and a molecular weight of 801.95 g/mol. Its IUPAC name is 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide
PubChem CID90718580
Molecular FormulaC44H51N9O6
Molecular Weight801.95 g/mol
Exact Mass801.40
IUPAC Name3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide
SMILESCCOc1ccc2[nH]cc(C[C@@H](C)NC(=O)c3ccc(NC4CCCCC4)c(N)c3)c2c1.[N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H34N4O2.C18H17N5O4/c1-3-32-21-10-12-24-22(15-21)19(16-28-24)13-17(2)29-26(31)18-9-11-25(23(27)14-18)30-20-7-5-4-6-8-20;19-23-22-15-5-3-14(4-6-15)18(26)21-10-9-20-17(25)12-27-16-7-1-13(11-24)2-8-16/h9-12,14-17,20,28,30H,3-8,13,27H2,1-2H3,(H,29,31);1-8,11H,9-10,12H2,(H,20,25)(H,21,26)/t17-;/m1./s1
InChIKeyRCDHWVBWCZJMGU-UNTBIKODSA-N
XLogP7.62
TPSA225.43 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide with MolForge

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Related Compounds

methyl 2-[[3-amino-4-(cyclohexylamino)benzoyl]amino]-3-[5-(2-methoxy-2-oxoethoxy)-1H-indol-3-yl]propanoate
CID 23378444
2-[[2-[4-[1-cyclohexyl-5-[[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]carbamoyl]benzimidazol-2-yl]phenoxy]acetyl]amino]ethylazanium
CID 59072525
(2S)-2-[[2-[4-[2-[2-[(4-benzoylbenzoyl)amino]ethylamino]-2-oxoethoxy]phenyl]-1-cyclohexylbenzimidazole-5-carbonyl]amino]-3-[5-(2-oxopropoxy)-1H-indol-3-yl]propanoic acid
CID 58997858
3-ethoxy-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]benzamide
CID 59897088
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-(4-formylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 142211157
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
4-(propan-2-ylcarbamoylamino)-N-[2-(5-propoxy-1H-indol-3-yl)ethyl]benzamide
CID 146093991
(2S)-3-[5-(2-oxopropoxy)-1H-indol-3-yl]-2-(propan-2-ylamino)propanoic acid
CID 70794815
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
3-amino-N-cyclopropyl-4-(4-ethoxyanilino)benzamide
CID 100629829
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
3-amino-N-cyclohexyl-4-ethoxybenzamide
CID 28689929

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide?
The IUPAC name of 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide (CID 90718580) is 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide is CCOc1ccc2[nH]cc(C[C@@H](C)NC(=O)c3ccc(NC4CCCCC4)c(N)c3)c2c1.[N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)COc2ccc(C=O)cc2)cc1.
What is the InChIKey of 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide?
The InChIKey is RCDHWVBWCZJMGU-UNTBIKODSA-N. The full InChI is InChI=1S/C26H34N4O2.C18H17N5O4/c1-3-32-21-10-12-24-22(15-21)19(16-28-24)13-17(2)29-26(31)18-9-11-25(23(27)14-18)30-20-7-5-4-6-8-20;19-23-22-15-5-3-14(4-6-15)18(26)21-10-9-20-17(25)12-27-16-7-1-13(11-24)2-8-16/h9-12,14-17,20,28,30H,3-8,13,27H2,1-2H3,(H,29,31);1-8,11H,9-10,12H2,(H,20,25)(H,21,26)/t17-;/m1./s1.
What are the key properties of 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide?
3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide has a molecular weight of 801.95 g/mol, XLogP of 7.62, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclohexylamino)-N-[(2R)-1-(5-ethoxy-1H-indol-3-yl)propan-2-yl]benzamide;4-azido-N-[2-[[2-(4-formylphenoxy)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 90718580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).