(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide

C40H44N4O4 — CID 67075012

IUPAC(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44N4O4/c1-4-47-39(48-5-2)29(3)44(28-31-18-15-17-30-19-16-26-42-37(30)31)38(46)35(41)27-36(45)43-40(32-20-9-6-10-21-32,33-22-11-7-12-23-33)34-24-13-8-14-25-34/h6-26,29,35,39H,4-5,27-28,41H2,1-3H3,(H,43,45)/t29-,35-/m0/s1
InChIKeyVXCIURLAUWLGFZ-YTWZBVJHSA-N
MW644.82 g/mol
LogP6.18
Rot. Bonds15

About (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide

(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide (PubChem CID 67075012) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide
PubChem CID67075012
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Name(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44N4O4/c1-4-47-39(48-5-2)29(3)44(28-31-18-15-17-30-19-16-26-42-37(30)31)38(46)35(41)27-36(45)43-40(32-20-9-6-10-21-32,33-22-11-7-12-23-33)34-24-13-8-14-25-34/h6-26,29,35,39H,4-5,27-28,41H2,1-3H3,(H,43,45)/t29-,35-/m0/s1
InChIKeyVXCIURLAUWLGFZ-YTWZBVJHSA-N
XLogP6.18
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide (CID 67075012) is (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
The InChIKey is VXCIURLAUWLGFZ-YTWZBVJHSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-4-47-39(48-5-2)29(3)44(28-31-18-15-17-30-19-16-26-42-37(30)31)38(46)35(41)27-36(45)43-40(32-20-9-6-10-21-32,33-22-11-7-12-23-33)34-24-13-8-14-25-34/h6-26,29,35,39H,4-5,27-28,41H2,1-3H3,(H,43,45)/t29-,35-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide?
(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide has a molecular weight of 644.82 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-N-(quinolin-8-ylmethyl)-N'-tritylbutanediamide is sourced from PubChem (CID 67075012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).