(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate

C37H36ClN7O4 — CID 101491380

IUPAC(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate
SMILESCC(=O)N[C@@H](Cc1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1)C(=O)NCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C37H36ClN7O4/c1-26(46)44-34(37(48)43-22-35(47)49-25-27-11-14-29(38)15-12-27)20-28-13-16-31(42-21-28)24-45(23-30-8-2-5-17-39-30)36(32-9-3-6-18-40-32)33-10-4-7-19-41-33/h2-19,21,34,36H,20,22-25H2,1H3,(H,43,48)(H,44,46)/t34-/m0/s1
InChIKeyJXVQRXNYZSESQK-UMSFTDKQSA-N
MW678.19 g/mol
LogP4.62
Rot. Bonds15

About (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate

(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate (PubChem CID 101491380) has the molecular formula C37H36ClN7O4 and a molecular weight of 678.19 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate
PubChem CID101491380
Molecular FormulaC37H36ClN7O4
Molecular Weight678.19 g/mol
Exact Mass677.25
IUPAC Name(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate
SMILESCC(=O)N[C@@H](Cc1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1)C(=O)NCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C37H36ClN7O4/c1-26(46)44-34(37(48)43-22-35(47)49-25-27-11-14-29(38)15-12-27)20-28-13-16-31(42-21-28)24-45(23-30-8-2-5-17-39-30)36(32-9-3-6-18-40-32)33-10-4-7-19-41-33/h2-19,21,34,36H,20,22-25H2,1H3,(H,43,48)(H,44,46)/t34-/m0/s1
InChIKeyJXVQRXNYZSESQK-UMSFTDKQSA-N
XLogP4.62
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.19
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate with MolForge

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Related Compounds

(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanamide
CID 46176994
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
benzyl 2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 175827352
(4-chlorophenyl)methyl 2-anilinoacetate
CID 65127190
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
CID 131851064
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
(4-chlorophenyl)methyl N-[4-(pyridin-2-ylmethyl)phenyl]carbamate
CID 171824793
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate
CID 10530540
(4-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807819
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate?
The IUPAC name of (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate (CID 101491380) is (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate?
The canonical SMILES for (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate is CC(=O)N[C@@H](Cc1ccc(CN(Cc2ccccn2)C(c2ccccn2)c2ccccn2)nc1)C(=O)NCC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate?
The InChIKey is JXVQRXNYZSESQK-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H36ClN7O4/c1-26(46)44-34(37(48)43-22-35(47)49-25-27-11-14-29(38)15-12-27)20-28-13-16-31(42-21-28)24-45(23-30-8-2-5-17-39-30)36(32-9-3-6-18-40-32)33-10-4-7-19-41-33/h2-19,21,34,36H,20,22-25H2,1H3,(H,43,48)(H,44,46)/t34-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate?
(4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate has a molecular weight of 678.19 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-[[(2S)-2-acetamido-3-[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]propanoyl]amino]acetate is sourced from PubChem (CID 101491380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).