(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide

C30H41N3O4 — CID 67075208

IUPAC(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C30H41N3O4/c1-7-35-29(36-8-2)21(3)33(20-24-12-9-11-23-13-10-18-32-27(23)24)28(34)26(31)19-22-14-16-25(17-15-22)37-30(4,5)6/h9-18,21,26,29H,7-8,19-20,31H2,1-6H3/t21-,26-/m0/s1
InChIKeyQFWZDFVZWJMDFQ-LVXARBLLSA-N
MW507.68 g/mol
LogP5.10
Rot. Bonds12

About (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide

(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (PubChem CID 67075208) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67075208
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C30H41N3O4/c1-7-35-29(36-8-2)21(3)33(20-24-12-9-11-23-13-10-18-32-27(23)24)28(34)26(31)19-22-14-16-25(17-15-22)37-30(4,5)6/h9-18,21,26,29H,7-8,19-20,31H2,1-6H3/t21-,26-/m0/s1
InChIKeyQFWZDFVZWJMDFQ-LVXARBLLSA-N
XLogP5.10
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (CID 67075208) is (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The InChIKey is QFWZDFVZWJMDFQ-LVXARBLLSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-7-35-29(36-8-2)21(3)33(20-24-12-9-11-23-13-10-18-32-27(23)24)28(34)26(31)19-22-14-16-25(17-15-22)37-30(4,5)6/h9-18,21,26,29H,7-8,19-20,31H2,1-6H3/t21-,26-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
(2S)-2-amino-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide has a molecular weight of 507.68 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 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]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 67075208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).