(2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide

C32H43N5O6 — CID 144886345

IUPAC(2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
SMILESCO[C@@H]1C[C@]1(NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C32H43N5O6/c1-31(2,3)43-37-27(39)18-24(35-26(38)16-15-21-10-6-5-7-11-21)29(40)36-32(19-25(32)42-4)30(41)34-20-23-13-8-12-22-14-9-17-33-28(22)23/h5-8,10-13,24-25,33H,9,14-20H2,1-4H3,(H,34,41)(H,35,38)(H,36,40)(H,37,39)/t24-,25+,32+/m0/s1
InChIKeyZTTYJWWXQDDVDJ-BRUQSJHLSA-N
MW593.73 g/mol
LogP2.29
Rot. Bonds13

About (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 144886345) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID144886345
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Name(2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
SMILESCO[C@@H]1C[C@]1(NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C32H43N5O6/c1-31(2,3)43-37-27(39)18-24(35-26(38)16-15-21-10-6-5-7-11-21)29(40)36-32(19-25(32)42-4)30(41)34-20-23-13-8-12-22-14-9-17-33-28(22)23/h5-8,10-13,24-25,33H,9,14-20H2,1-4H3,(H,34,41)(H,35,38)(H,36,40)(H,37,39)/t24-,25+,32+/m0/s1
InChIKeyZTTYJWWXQDDVDJ-BRUQSJHLSA-N
XLogP2.29
TPSA146.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 52.29
H-Bond Donors ≤ 55
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-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide (CID 144886345) is (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide is CO[C@@H]1C[C@]1(NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2.
What is the InChIKey of (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is ZTTYJWWXQDDVDJ-BRUQSJHLSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-31(2,3)43-37-27(39)18-24(35-26(38)16-15-21-10-6-5-7-11-21)29(40)36-32(19-25(32)42-4)30(41)34-20-23-13-8-12-22-14-9-17-33-28(22)23/h5-8,10-13,24-25,33H,9,14-20H2,1-4H3,(H,34,41)(H,35,38)(H,36,40)(H,37,39)/t24-,25+,32+/m0/s1.
What are the key properties of (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 593.73 g/mol, XLogP of 2.29, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 144886345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).