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

C23H40N4O7 — CID 10603619

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O
InChIInChI=1S/C23H40N4O7/c1-3-5-8-17(23(33)34)26-22(32)18(14-21(30)31)25-19(28)15-27(4-2)20(29)9-6-7-16-10-12-24-13-11-16/h16-18,24H,3-15H2,1-2H3,(H,25,28)(H,26,32)(H,30,31)(H,33,34)/t17-,18-/m0/s1
InChIKeyLEYRYXRGQIDXPJ-ROUUACIJSA-N
MW484.59 g/mol
LogP0.72
Rot. Bonds16

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

(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 10603619) has the molecular formula C23H40N4O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid
PubChem CID10603619
Molecular FormulaC23H40N4O7
Molecular Weight484.59 g/mol
Exact Mass484.29
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O
InChIInChI=1S/C23H40N4O7/c1-3-5-8-17(23(33)34)26-22(32)18(14-21(30)31)25-19(28)15-27(4-2)20(29)9-6-7-16-10-12-24-13-11-16/h16-18,24H,3-15H2,1-2H3,(H,25,28)(H,26,32)(H,30,31)(H,33,34)/t17-,18-/m0/s1
InChIKeyLEYRYXRGQIDXPJ-ROUUACIJSA-N
XLogP0.72
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 50.72
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]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid (CID 10603619) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(CC)C(=O)CCCC1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is LEYRYXRGQIDXPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H40N4O7/c1-3-5-8-17(23(33)34)26-22(32)18(14-21(30)31)25-19(28)15-27(4-2)20(29)9-6-7-16-10-12-24-13-11-16/h16-18,24H,3-15H2,1-2H3,(H,25,28)(H,26,32)(H,30,31)(H,33,34)/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]hexanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 484.59 g/mol, XLogP of 0.72, 16 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]hexanoic acid is sourced from PubChem (CID 10603619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).