2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide

C33H38N8O3 — CID 175873410

IUPAC2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
SMILESC[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(-c2nc(CN(Cc3ccccn3)Cc3ccccn3)ccc2C(N)=O)cc1
InChIInChI=1S/C33H38N8O3/c1-22(34)32(43)39-23(2)33(44)38-18-15-24-9-11-25(12-10-24)30-29(31(35)42)14-13-28(40-30)21-41(19-26-7-3-5-16-36-26)20-27-8-4-6-17-37-27/h3-14,16-17,22-23H,15,18-21,34H2,1-2H3,(H2,35,42)(H,38,44)(H,39,43)/t22-,23-/m1/s1
InChIKeyGIULANHAWSXYGQ-DHIUTWEWSA-N
MW594.72 g/mol
LogP2.35
Rot. Bonds14

About 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide

2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide (PubChem CID 175873410) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
PubChem CID175873410
Molecular FormulaC33H38N8O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Name2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
SMILESC[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(-c2nc(CN(Cc3ccccn3)Cc3ccccn3)ccc2C(N)=O)cc1
InChIInChI=1S/C33H38N8O3/c1-22(34)32(43)39-23(2)33(44)38-18-15-24-9-11-25(12-10-24)30-29(31(35)42)14-13-28(40-30)21-41(19-26-7-3-5-16-36-26)20-27-8-4-6-17-37-27/h3-14,16-17,22-23H,15,18-21,34H2,1-2H3,(H2,35,42)(H,38,44)(H,39,43)/t22-,23-/m1/s1
InChIKeyGIULANHAWSXYGQ-DHIUTWEWSA-N
XLogP2.35
TPSA169.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

[(2R)-1-[[(2R)-1-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 139489029
methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
CID 118001065
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915
2-amino-3-methyl-N-(2-pyridin-2-ylethyl)butanamide
CID 24698631
N-[1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]thiophene-2-carboxamide
CID 51301332
2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propanoic acid
CID 114897299
3-amino-2-phenyl-N-(2-pyridin-2-ylethyl)-3-sulfanylidenepropanamide
CID 62876524
1-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(2-pyridin-2-ylethyl)urea
CID 95178027
(2R)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326879
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326870
2-[bis(pyridin-2-ylmethyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]undecanamide
CID 67422256

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide (CID 175873410) is 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide is C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(-c2nc(CN(Cc3ccccn3)Cc3ccccn3)ccc2C(N)=O)cc1.
What is the InChIKey of 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide?
The InChIKey is GIULANHAWSXYGQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-22(34)32(43)39-23(2)33(44)38-18-15-24-9-11-25(12-10-24)30-29(31(35)42)14-13-28(40-30)21-41(19-26-7-3-5-16-36-26)20-27-8-4-6-17-37-27/h3-14,16-17,22-23H,15,18-21,34H2,1-2H3,(H2,35,42)(H,38,44)(H,39,43)/t22-,23-/m1/s1.
What are the key properties of 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide?
2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 2.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]ethyl]phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 175873410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).