[(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

C34H38N8O5 — CID 139489029

IUPAC[(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
SMILESC[C@@H](NC(=O)O)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H38N8O5/c1-23(39-32(44)24(2)40-34(46)47)31(43)37-18-15-25-9-12-27(13-10-25)41-33(45)26-11-14-30(38-19-26)22-42(20-28-7-3-5-16-35-28)21-29-8-4-6-17-36-29/h3-14,16-17,19,23-24,40H,15,18,20-22H2,1-2H3,(H,37,43)(H,39,44)(H,41,45)(H,46,47)/t23-,24-/m1/s1
InChIKeyYJJMVPACCKNZHV-DNQXCXABSA-N
MW638.73 g/mol
LogP3.15
Rot. Bonds15

About [(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

[(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 (PubChem CID 139489029) has the molecular formula C34H38N8O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139489029
Molecular FormulaC34H38N8O5
Molecular Weight638.73 g/mol
Exact Mass638.30
IUPAC Name[(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
SMILESC[C@@H](NC(=O)O)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1
InChIInChI=1S/C34H38N8O5/c1-23(39-32(44)24(2)40-34(46)47)31(43)37-18-15-25-9-12-27(13-10-25)41-33(45)26-11-14-30(38-19-26)22-42(20-28-7-3-5-16-35-28)21-29-8-4-6-17-36-29/h3-14,16-17,19,23-24,40H,15,18,20-22H2,1-2H3,(H,37,43)(H,39,44)(H,41,45)(H,46,47)/t23-,24-/m1/s1
InChIKeyYJJMVPACCKNZHV-DNQXCXABSA-N
XLogP3.15
TPSA178.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

N-[4-(2-aminoethyl)phenyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide
CID 134263953
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-[4-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoethyl]phenyl]pyridine-3-carboxamide
CID 134274836
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
N-phenyl-2-(2-pyridin-2-ylethylamino)propanamide
CID 43083637
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915
methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
CID 118001065
6-[benzyl(methyl)amino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109156294
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
N-[4-(2-hydroxyethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 51985113
4-(methoxymethyl)-N-[4-[[4-(methoxymethyl)benzoyl]-(pyridin-2-ylmethyl)amino]phenyl]benzamide
CID 47080763
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
CID 59307246

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](NC(=O)O)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)c2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.
What is the InChIKey of [(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?
The InChIKey is YJJMVPACCKNZHV-DNQXCXABSA-N. The full InChI is InChI=1S/C34H38N8O5/c1-23(39-32(44)24(2)40-34(46)47)31(43)37-18-15-25-9-12-27(13-10-25)41-33(45)26-11-14-30(38-19-26)22-42(20-28-7-3-5-16-35-28)21-29-8-4-6-17-36-29/h3-14,16-17,19,23-24,40H,15,18,20-22H2,1-2H3,(H,37,43)(H,39,44)(H,41,45)(H,46,47)/t23-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.73 g/mol, XLogP of 3.15, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139489029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).