3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

C33H34N4O5 — CID 10188052

IUPAC3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESC[C@H](NC(=O)NCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C33H34N4O5/c1-22(27-13-7-11-25-10-5-6-12-28(25)27)36-33(42)34-19-18-30(38)35-21-31(39)37-29(20-32(40)41)26-16-14-24(15-17-26)23-8-3-2-4-9-23/h2-17,22,29H,18-21H2,1H3,(H,35,38)(H,37,39)(H,40,41)(H2,34,36,42)/t22-,29?/m0/s1
InChIKeyQQPKAQCIWZJEHD-RBQQCVMASA-N
MW566.66 g/mol
LogP4.71
Rot. Bonds12

About 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10188052) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10188052
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESC[C@H](NC(=O)NCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C33H34N4O5/c1-22(27-13-7-11-25-10-5-6-12-28(25)27)36-33(42)34-19-18-30(38)35-21-31(39)37-29(20-32(40)41)26-16-14-24(15-17-26)23-8-3-2-4-9-23/h2-17,22,29H,18-21H2,1H3,(H,35,38)(H,37,39)(H,40,41)(H2,34,36,42)/t22-,29?/m0/s1
InChIKeyQQPKAQCIWZJEHD-RBQQCVMASA-N
XLogP4.71
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10208322
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate
CID 142178036
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
CID 70012267
CID 70012267
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
(2R)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoylamino]-2-phenylacetic acid
CID 14671446
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
2-(1-naphthalen-1-ylethylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 102245385

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10188052) is 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is C[C@H](NC(=O)NCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12.
What is the InChIKey of 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is QQPKAQCIWZJEHD-RBQQCVMASA-N. The full InChI is InChI=1S/C33H34N4O5/c1-22(27-13-7-11-25-10-5-6-12-28(25)27)36-33(42)34-19-18-30(38)35-21-31(39)37-29(20-32(40)41)26-16-14-24(15-17-26)23-8-3-2-4-9-23/h2-17,22,29H,18-21H2,1H3,(H,35,38)(H,37,39)(H,40,41)(H2,34,36,42)/t22-,29?/m0/s1.
What are the key properties of 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 566.66 g/mol, XLogP of 4.71, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10188052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).