(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

C27H36N4O5 — CID 118226610

IUPAC(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
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NCCCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C27H36N4O5/c1-36-18-23(26(34)30-17-21-12-5-11-20-13-7-15-29-25(20)21)31-27(35)22(16-24(32)33)28-14-6-10-19-8-3-2-4-9-19/h2-5,8-9,11-12,22-23,28-29H,6-7,10,13-18H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t22-,23-/m0/s1
InChIKeyOKXZUYJFQDNZBK-GOTSBHOMSA-N
MW496.61 g/mol
LogP1.86
Rot. Bonds14

About (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

(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 (PubChem CID 118226610) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 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-phenylpropylamino)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-phenylpropylamino)butanoic acid
PubChem CID118226610
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
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-phenylpropylamino)butanoic acid
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)O)NCCCc1ccccc1)C(=O)NCc1cccc2c1NCCC2
InChIInChI=1S/C27H36N4O5/c1-36-18-23(26(34)30-17-21-12-5-11-20-13-7-15-29-25(20)21)31-27(35)22(16-24(32)33)28-14-6-10-19-8-3-2-4-9-19/h2-5,8-9,11-12,22-23,28-29H,6-7,10,13-18H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t22-,23-/m0/s1
InChIKeyOKXZUYJFQDNZBK-GOTSBHOMSA-N
XLogP1.86
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 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-phenylpropylamino)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-phenylpropylamino)butanoic acid (CID 118226610) is (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.
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-phenylpropylamino)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-phenylpropylamino)butanoic acid is COC[C@H](NC(=O)[C@H](CC(=O)O)NCCCc1ccccc1)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-phenylpropylamino)butanoic acid?
The InChIKey is OKXZUYJFQDNZBK-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-36-18-23(26(34)30-17-21-12-5-11-20-13-7-15-29-25(20)21)31-27(35)22(16-24(32)33)28-14-6-10-19-8-3-2-4-9-19/h2-5,8-9,11-12,22-23,28-29H,6-7,10,13-18H2,1H3,(H,30,34)(H,31,35)(H,32,33)/t22-,23-/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-phenylpropylamino)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-phenylpropylamino)butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 1.86, 14 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-phenylpropylamino)butanoic acid is sourced from PubChem (CID 118226610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).