(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide

C36H43N5O3 — CID 160612816

IUPAC(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCCN)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C36H43N5O3/c1-23-17-28(34(42)3-2-16-37)13-15-32(23)26-8-4-24(5-9-26)18-30(19-35(43)27-10-6-25(21-38)7-11-27)36(44)40-31-14-12-29-22-39-41-33(29)20-31/h4-5,8-9,12-15,17,20,22,25,27,30H,2-3,6-7,10-11,16,18-19,21,37-38H2,1H3,(H,39,41)(H,40,44)
InChIKeyRFRXNVGOWVANSO-UHFFFAOYSA-N
MW593.77 g/mol
LogP5.98
Rot. Bonds13

About (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide

(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide (PubChem CID 160612816) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide
PubChem CID160612816
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCCN)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C36H43N5O3/c1-23-17-28(34(42)3-2-16-37)13-15-32(23)26-8-4-24(5-9-26)18-30(19-35(43)27-10-6-25(21-38)7-11-27)36(44)40-31-14-12-29-22-39-41-33(29)20-31/h4-5,8-9,12-15,17,20,22,25,27,30H,2-3,6-7,10-11,16,18-19,21,37-38H2,1H3,(H,39,41)(H,40,44)
InChIKeyRFRXNVGOWVANSO-UHFFFAOYSA-N
XLogP5.98
TPSA143.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide with MolForge

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Related Compounds

(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
CID 148680651
4-[4-[4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(3-oxo-1,2-dihydroindazol-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-propan-2-ylbenzamide
CID 158465432
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 146779405
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 158680688
4-[4-[4-[4-(aminomethyl)cyclohexyl]-2-[(3-chloro-2H-indazol-6-yl)carbamoyl]-4-oxobutyl]phenyl]-3-methyl-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 147669936
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-(4-cyano-2-methylphenyl)phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 159457382
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxo-N-(3-oxo-1,2-dihydroindol-6-yl)butanamide
CID 148509355
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
CID 158677919
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
CID 161278176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide?
The IUPAC name of (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide (CID 160612816) is (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide.
What is the SMILES notation for (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide?
The canonical SMILES for (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide is Cc1cc(C(=O)CCCN)ccc1-c1ccc(CC(CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide?
The InChIKey is RFRXNVGOWVANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-23-17-28(34(42)3-2-16-37)13-15-32(23)26-8-4-24(5-9-26)18-30(19-35(43)27-10-6-25(21-38)7-11-27)36(44)40-31-14-12-29-22-39-41-33(29)20-31/h4-5,8-9,12-15,17,20,22,25,27,30H,2-3,6-7,10-11,16,18-19,21,37-38H2,1H3,(H,39,41)(H,40,44).
What are the key properties of (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide?
(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide has a molecular weight of 593.77 g/mol, XLogP of 5.98, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide is sourced from PubChem (CID 160612816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).