(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid

C24H42N4O7 — CID 10793849

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C24H42N4O7/c1-5-28(20(30)8-6-7-16-9-11-25-12-10-16)15-19(29)26-17(13-21(31)32)22(33)27-18(23(34)35)14-24(2,3)4/h16-18,25H,5-15H2,1-4H3,(H,26,29)(H,27,33)(H,31,32)(H,34,35)/t17-,18-/m0/s1
InChIKeyFIJREYYHBSOWPF-ROUUACIJSA-N
MW498.62 g/mol
LogP0.97
Rot. Bonds14

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 10793849) has the molecular formula C24H42N4O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid
PubChem CID10793849
Molecular FormulaC24H42N4O7
Molecular Weight498.62 g/mol
Exact Mass498.31
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C24H42N4O7/c1-5-28(20(30)8-6-7-16-9-11-25-12-10-16)15-19(29)26-17(13-21(31)32)22(33)27-18(23(34)35)14-24(2,3)4/h16-18,25H,5-15H2,1-4H3,(H,26,29)(H,27,33)(H,31,32)(H,34,35)/t17-,18-/m0/s1
InChIKeyFIJREYYHBSOWPF-ROUUACIJSA-N
XLogP0.97
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid (CID 10793849) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is FIJREYYHBSOWPF-ROUUACIJSA-N. The full InChI is InChI=1S/C24H42N4O7/c1-5-28(20(30)8-6-7-16-9-11-25-12-10-16)15-19(29)26-17(13-21(31)32)22(33)27-18(23(34)35)14-24(2,3)4/h16-18,25H,5-15H2,1-4H3,(H,26,29)(H,27,33)(H,31,32)(H,34,35)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 498.62 g/mol, XLogP of 0.97, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 10793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).