(2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C30H37N5O5 — CID 129093859

IUPAC(2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccnc2ccccc12
InChIInChI=1S/C30H37N5O5/c1-20(28(38)32-19-22-16-17-31-24-13-9-8-12-23(22)24)33-29(39)25(18-27(37)35-40-30(2,3)4)34-26(36)15-14-21-10-6-5-7-11-21/h5-13,16-17,20,25H,14-15,18-19H2,1-4H3,(H,32,38)(H,33,39)(H,34,36)(H,35,37)/t20-,25-/m0/s1
InChIKeyMTBGAOSBYWNSPB-CPJSRVTESA-N
MW547.66 g/mol
LogP2.71
Rot. Bonds12

About (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 129093859) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID129093859
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name(2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccnc2ccccc12
InChIInChI=1S/C30H37N5O5/c1-20(28(38)32-19-22-16-17-31-24-13-9-8-12-23(22)24)33-29(39)25(18-27(37)35-40-30(2,3)4)34-26(36)15-14-21-10-6-5-7-11-21/h5-13,16-17,20,25H,14-15,18-19H2,1-4H3,(H,32,38)(H,33,39)(H,34,36)(H,35,37)/t20-,25-/m0/s1
InChIKeyMTBGAOSBYWNSPB-CPJSRVTESA-N
XLogP2.71
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 129093859) is (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccnc2ccccc12.
What is the InChIKey of (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is MTBGAOSBYWNSPB-CPJSRVTESA-N. The full InChI is InChI=1S/C30H37N5O5/c1-20(28(38)32-19-22-16-17-31-24-13-9-8-12-23(22)24)33-29(39)25(18-27(37)35-40-30(2,3)4)34-26(36)15-14-21-10-6-5-7-11-21/h5-13,16-17,20,25H,14-15,18-19H2,1-4H3,(H,32,38)(H,33,39)(H,34,36)(H,35,37)/t20-,25-/m0/s1.
What are the key properties of (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 547.66 g/mol, XLogP of 2.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2-methylpropan-2-yl)oxy]-N-[(2S)-1-oxo-1-(quinolin-4-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 129093859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).