(2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C31H43N5O6 — CID 129093865

IUPAC(2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCCCCONC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C31H43N5O6/c1-3-4-18-42-36-28(38)19-25(34-27(37)16-15-22-10-6-5-7-11-22)31(40)35-26(21-41-2)30(39)33-20-24-13-8-12-23-14-9-17-32-29(23)24/h5-8,10-13,25-26,32H,3-4,9,14-21H2,1-2H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t25-,26-/m0/s1
InChIKeyKRVROHRHFDNNFZ-UIOOFZCWSA-N
MW581.71 g/mol
LogP2.15
Rot. Bonds17

About (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 129093865) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID129093865
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Name(2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCCCCONC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C31H43N5O6/c1-3-4-18-42-36-28(38)19-25(34-27(37)16-15-22-10-6-5-7-11-22)31(40)35-26(21-41-2)30(39)33-20-24-13-8-12-23-14-9-17-32-29(23)24/h5-8,10-13,25-26,32H,3-4,9,14-21H2,1-2H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t25-,26-/m0/s1
InChIKeyKRVROHRHFDNNFZ-UIOOFZCWSA-N
XLogP2.15
TPSA146.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 129093865) is (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is CCCCONC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc1cccc2c1NCCC2.
What is the InChIKey of (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is KRVROHRHFDNNFZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-3-4-18-42-36-28(38)19-25(34-27(37)16-15-22-10-6-5-7-11-22)31(40)35-26(21-41-2)30(39)33-20-24-13-8-12-23-14-9-17-32-29(23)24/h5-8,10-13,25-26,32H,3-4,9,14-21H2,1-2H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)/t25-,26-/m0/s1.
What are the key properties of (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 581.71 g/mol, XLogP of 2.15, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-butoxy-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 129093865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).