(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

C27H34N4O6 — CID 118234377

IUPAC(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
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C27H34N4O6/c1-37-17-22(26(35)29-16-20-10-5-9-19-11-6-14-28-25(19)20)31-27(36)21(15-24(33)34)30-23(32)13-12-18-7-3-2-4-8-18/h2-5,7-10,21-22,28H,6,11-17H2,1H3,(H,29,35)(H,30,32)(H,31,36)(H,33,34)/t21-,22-/m0/s1
InChIKeyVUSWMHDBHGLSAG-VXKWHMMOSA-N
MW510.59 g/mol
LogP1.38
Rot. Bonds13

About (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

(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 (PubChem CID 118234377) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118234377
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name(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
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C27H34N4O6/c1-37-17-22(26(35)29-16-20-10-5-9-19-11-6-14-28-25(19)20)31-27(36)21(15-24(33)34)30-23(32)13-12-18-7-3-2-4-8-18/h2-5,7-10,21-22,28H,6,11-17H2,1H3,(H,29,35)(H,30,32)(H,31,36)(H,33,34)/t21-,22-/m0/s1
InChIKeyVUSWMHDBHGLSAG-VXKWHMMOSA-N
XLogP1.38
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2c1NCCC2.
What is the InChIKey of (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?
The InChIKey is VUSWMHDBHGLSAG-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-37-17-22(26(35)29-16-20-10-5-9-19-11-6-14-28-25(19)20)31-27(36)21(15-24(33)34)30-23(32)13-12-18-7-3-2-4-8-18/h2-5,7-10,21-22,28H,6,11-17H2,1H3,(H,29,35)(H,30,32)(H,31,36)(H,33,34)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.59 g/mol, XLogP of 1.38, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118234377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).