1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate

C37H35N3O6 — CID 57257664

IUPAC1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
SMILESNC(=O)C[C@H](Cc1ccc2ccccc2c1)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C37H35N3O6/c38-34(41)22-31(20-26-17-18-27-11-4-5-12-28(27)19-26)46-37(44)33(15-8-16-35(42)45-24-25-9-2-1-3-10-25)40-36(43)30-21-29-13-6-7-14-32(29)39-23-30/h1-7,9-14,17-19,21,23,31,33H,8,15-16,20,22,24H2,(H2,38,41)(H,40,43)/t31-,33-/m0/s1
InChIKeySZAIJIFXXDIPIF-WEZIJMHWSA-N
MW617.70 g/mol
LogP5.43
Rot. Bonds14

About 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate (PubChem CID 57257664) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate.

Molecular Properties

Compound Name1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
PubChem CID57257664
Molecular FormulaC37H35N3O6
Molecular Weight617.70 g/mol
Exact Mass617.25
IUPAC Name1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
SMILESNC(=O)C[C@H](Cc1ccc2ccccc2c1)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C37H35N3O6/c38-34(41)22-31(20-26-17-18-27-11-4-5-12-28(27)19-26)46-37(44)33(15-8-16-35(42)45-24-25-9-2-1-3-10-25)40-36(43)30-21-29-13-6-7-14-32(29)39-23-30/h1-7,9-14,17-19,21,23,31,33H,8,15-16,20,22,24H2,(H2,38,41)(H,40,43)/t31-,33-/m0/s1
InChIKeySZAIJIFXXDIPIF-WEZIJMHWSA-N
XLogP5.43
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
CID 67644224
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101
(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid
CID 57037562
N-[(2S)-1-bis(phenylmethoxy)phosphoryl-3-(3,4-dichlorophenyl)-1-hydroxypropan-2-yl]quinoline-3-carboxamide
CID 12042663
3-hydroxy-2-(quinoline-3-carbonylamino)propanoic acid
CID 110489479
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
CID 57161813
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
CID 57258938
benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57068156
dibenzyl 2-acetamidohexanedioate
CID 11811063
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate
CID 70294996

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate?
The IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate (CID 57257664) is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate.
What is the SMILES notation for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate?
The canonical SMILES for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate is NC(=O)C[C@H](Cc1ccc2ccccc2c1)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate?
The InChIKey is SZAIJIFXXDIPIF-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H35N3O6/c38-34(41)22-31(20-26-17-18-27-11-4-5-12-28(27)19-26)46-37(44)33(15-8-16-35(42)45-24-25-9-2-1-3-10-25)40-36(43)30-21-29-13-6-7-14-32(29)39-23-30/h1-7,9-14,17-19,21,23,31,33H,8,15-16,20,22,24H2,(H2,38,41)(H,40,43)/t31-,33-/m0/s1.
What are the key properties of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate?
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate has a molecular weight of 617.70 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate is sourced from PubChem (CID 57257664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).