3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid

C28H34N8O6 — CID 22881358

IUPAC3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2cccnc2)n1
InChIInChI=1S/C28H34N8O6/c1-17(2)25(32-23(38)12-11-19-8-5-4-6-9-19)28(42)30-18(3)27(41)31-21(14-24(39)40)22(37)16-36-34-26(33-35-36)20-10-7-13-29-15-20/h4-10,13,15,17-18,21,25H,11-12,14,16H2,1-3H3,(H,30,42)(H,31,41)(H,32,38)(H,39,40)/t18-,21?,25-/m0/s1
InChIKeyYAKZQXMCXVTBFU-FGSAWCKXSA-N
MW578.63 g/mol
LogP0.54
Rot. Bonds15

About 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid

3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid (PubChem CID 22881358) has the molecular formula C28H34N8O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid
PubChem CID22881358
Molecular FormulaC28H34N8O6
Molecular Weight578.63 g/mol
Exact Mass578.26
IUPAC Name3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2cccnc2)n1
InChIInChI=1S/C28H34N8O6/c1-17(2)25(32-23(38)12-11-19-8-5-4-6-9-19)28(42)30-18(3)27(41)31-21(14-24(39)40)22(37)16-36-34-26(33-35-36)20-10-7-13-29-15-20/h4-10,13,15,17-18,21,25H,11-12,14,16H2,1-3H3,(H,30,42)(H,31,41)(H,32,38)(H,39,40)/t18-,21?,25-/m0/s1
InChIKeyYAKZQXMCXVTBFU-FGSAWCKXSA-N
XLogP0.54
TPSA198.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid (CID 22881358) is 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(-c2cccnc2)n1.
What is the InChIKey of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid?
The InChIKey is YAKZQXMCXVTBFU-FGSAWCKXSA-N. The full InChI is InChI=1S/C28H34N8O6/c1-17(2)25(32-23(38)12-11-19-8-5-4-6-9-19)28(42)30-18(3)27(41)31-21(14-24(39)40)22(37)16-36-34-26(33-35-36)20-10-7-13-29-15-20/h4-10,13,15,17-18,21,25H,11-12,14,16H2,1-3H3,(H,30,42)(H,31,41)(H,32,38)(H,39,40)/t18-,21?,25-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid?
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid has a molecular weight of 578.63 g/mol, XLogP of 0.54, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(5-pyridin-3-yltetrazol-2-yl)pentanoic acid is sourced from PubChem (CID 22881358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).