(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide

C31H39N5O6 — CID 118234339

IUPAC(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cccnc12
InChIInChI=1S/C31H39N5O6/c1-31(2,3)42-36-27(38)18-24(34-26(37)16-15-21-10-6-5-7-11-21)30(40)35-25(20-41-4)29(39)33-19-23-13-8-12-22-14-9-17-32-28(22)23/h5-14,17,24-25H,15-16,18-20H2,1-4H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t24-,25-/m0/s1
InChIKeyMJSSXOWVNOPLFT-DQEYMECFSA-N
MW577.68 g/mol
LogP2.34
Rot. Bonds14

About (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 118234339) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID118234339
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Name(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cccnc12
InChIInChI=1S/C31H39N5O6/c1-31(2,3)42-36-27(38)18-24(34-26(37)16-15-21-10-6-5-7-11-21)30(40)35-25(20-41-4)29(39)33-19-23-13-8-12-22-14-9-17-32-28(22)23/h5-14,17,24-25H,15-16,18-20H2,1-4H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t24-,25-/m0/s1
InChIKeyMJSSXOWVNOPLFT-DQEYMECFSA-N
XLogP2.34
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide (CID 118234339) is (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide is COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2cccnc12.
What is the InChIKey of (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is MJSSXOWVNOPLFT-DQEYMECFSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-31(2,3)42-36-27(38)18-24(34-26(37)16-15-21-10-6-5-7-11-21)30(40)35-25(20-41-4)29(39)33-19-23-13-8-12-22-14-9-17-32-28(22)23/h5-14,17,24-25H,15-16,18-20H2,1-4H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 577.68 g/mol, XLogP of 2.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-methoxy-1-oxo-1-(quinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 118234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).