N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide

C39H52N6O6S — CID 67075340

IUPACN-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C[C@H](NC(=O)CN(C)NC(=O)NCc1cccs1)C(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C39H52N6O6S/c1-8-49-37(50-9-2)27(3)45(24-30-14-10-13-28-15-11-21-40-35(28)30)25-33(36(47)29-17-19-31(20-18-29)51-39(4,5)6)42-34(46)26-44(7)43-38(48)41-23-32-16-12-22-52-32/h10-22,27,33,37H,8-9,23-26H2,1-7H3,(H,42,46)(H2,41,43,48)/t27-,33-/m0/s1
InChIKeyTZHWLODLFXPHST-CMVGPNDKSA-N
MW732.95 g/mol
LogP5.78
Rot. Bonds19

About N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide

N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide (PubChem CID 67075340) has the molecular formula C39H52N6O6S and a molecular weight of 732.95 g/mol. Its IUPAC name is N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide
PubChem CID67075340
Molecular FormulaC39H52N6O6S
Molecular Weight732.95 g/mol
Exact Mass732.37
IUPAC NameN-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C[C@H](NC(=O)CN(C)NC(=O)NCc1cccs1)C(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C39H52N6O6S/c1-8-49-37(50-9-2)27(3)45(24-30-14-10-13-28-15-11-21-40-35(28)30)25-33(36(47)29-17-19-31(20-18-29)51-39(4,5)6)42-34(46)26-44(7)43-38(48)41-23-32-16-12-22-52-32/h10-22,27,33,37H,8-9,23-26H2,1-7H3,(H,42,46)(H2,41,43,48)/t27-,33-/m0/s1
InChIKeyTZHWLODLFXPHST-CMVGPNDKSA-N
XLogP5.78
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide?
The IUPAC name of N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide (CID 67075340) is N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide.
What is the SMILES notation for N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide?
The canonical SMILES for N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C[C@H](NC(=O)CN(C)NC(=O)NCc1cccs1)C(=O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide?
The InChIKey is TZHWLODLFXPHST-CMVGPNDKSA-N. The full InChI is InChI=1S/C39H52N6O6S/c1-8-49-37(50-9-2)27(3)45(24-30-14-10-13-28-15-11-21-40-35(28)30)25-33(36(47)29-17-19-31(20-18-29)51-39(4,5)6)42-34(46)26-44(7)43-38(48)41-23-32-16-12-22-52-32/h10-22,27,33,37H,8-9,23-26H2,1-7H3,(H,42,46)(H2,41,43,48)/t27-,33-/m0/s1.
What are the key properties of N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide?
N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide has a molecular weight of 732.95 g/mol, XLogP of 5.78, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-2-[methyl-(thiophen-2-ylmethylcarbamoylamino)amino]acetamide is sourced from PubChem (CID 67075340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).