(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide

C27H35N5O5 — CID 140782380

IUPAC(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide
SMILESCOC[C@@H](C(=O)NCc1cccc2c1NCCC2)C(CC(N)=O)(NC(=O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C27H35N5O5/c1-37-17-21(25(35)31-16-20-10-5-9-19-11-6-14-30-24(19)20)27(26(29)36,15-22(28)33)32-23(34)13-12-18-7-3-2-4-8-18/h2-5,7-10,21,30H,6,11-17H2,1H3,(H2,28,33)(H2,29,36)(H,31,35)(H,32,34)/t21-,27?/m0/s1
InChIKeyACRJYLXROHAKKG-LWAJAQLZSA-N
MW509.61 g/mol
LogP0.77
Rot. Bonds13

About (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide

(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide (PubChem CID 140782380) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide
PubChem CID140782380
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide
SMILESCOC[C@@H](C(=O)NCc1cccc2c1NCCC2)C(CC(N)=O)(NC(=O)CCc1ccccc1)C(N)=O
InChIInChI=1S/C27H35N5O5/c1-37-17-21(25(35)31-16-20-10-5-9-19-11-6-14-30-24(19)20)27(26(29)36,15-22(28)33)32-23(34)13-12-18-7-3-2-4-8-18/h2-5,7-10,21,30H,6,11-17H2,1H3,(H2,28,33)(H2,29,36)(H,31,35)(H,32,34)/t21-,27?/m0/s1
InChIKeyACRJYLXROHAKKG-LWAJAQLZSA-N
XLogP0.77
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 118234332
(3S)-4-[[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226610
(3S)-4-[[(2S)-3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 118234377
4-[[3-Methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 123562269
N-[3-methoxy-1-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)propan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 123955696
(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
(2S)-N-[(1R)-2-methoxy-1-(1,2,3,4-tetrahydroquinolin-8-ylmethylcarbamoyl)cyclopropyl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 144886309
acetic acid;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
CID 144886328
(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
N-butoxyacetamide;3-methoxy-2-[[2-(3-phenylpropanoylamino)acetyl]amino]-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
CID 144886413
(2S)-N-[(2S)-1-methoxy-3-oxo-5-(1,2,3,4-tetrahydroquinolin-8-yl)pentan-2-yl]-N'-methyl-2-(2-oxo-4-phenylbutyl)butanediamide
CID 160196417
2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(2,6-dimethylphenyl)acetamide
CID 110062608

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide?
The IUPAC name of (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide (CID 140782380) is (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide.
What is the SMILES notation for (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide?
The canonical SMILES for (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide is COC[C@@H](C(=O)NCc1cccc2c1NCCC2)C(CC(N)=O)(NC(=O)CCc1ccccc1)C(N)=O.
What is the InChIKey of (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide?
The InChIKey is ACRJYLXROHAKKG-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-37-17-21(25(35)31-16-20-10-5-9-19-11-6-14-30-24(19)20)27(26(29)36,15-22(28)33)32-23(34)13-12-18-7-3-2-4-8-18/h2-5,7-10,21,30H,6,11-17H2,1H3,(H2,28,33)(H2,29,36)(H,31,35)(H,32,34)/t21-,27?/m0/s1.
What are the key properties of (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide?
(3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide has a molecular weight of 509.61 g/mol, XLogP of 0.77, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-2-(3-phenylpropanoylamino)-3-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)butane-1,2,3-tricarboxamide is sourced from PubChem (CID 140782380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).