(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C23H40N4O7 — CID 15547267

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCC1CCNCC1
InChIInChI=1S/C23H40N4O7/c1-4-27(19(29)8-6-5-7-16-9-11-24-12-10-16)14-18(28)25-17(13-20(30)31)22(32)26-21(15(2)3)23(33)34/h15-17,21,24H,4-14H2,1-3H3,(H,25,28)(H,26,32)(H,30,31)(H,33,34)/t17-,21-/m0/s1
InChIKeyUMQJPPAYNPZHSZ-UWJYYQICSA-N
MW484.59 g/mol
LogP0.58
Rot. Bonds15

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 15547267) 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(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID15547267
Molecular FormulaC23H40N4O7
Molecular Weight484.59 g/mol
Exact Mass484.29
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCC1CCNCC1
InChIInChI=1S/C23H40N4O7/c1-4-27(19(29)8-6-5-7-16-9-11-24-12-10-16)14-18(28)25-17(13-20(30)31)22(32)26-21(15(2)3)23(33)34/h15-17,21,24H,4-14H2,1-3H3,(H,25,28)(H,26,32)(H,30,31)(H,33,34)/t17-,21-/m0/s1
InChIKeyUMQJPPAYNPZHSZ-UWJYYQICSA-N
XLogP0.58
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 15547267) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCC1CCNCC1.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UMQJPPAYNPZHSZ-UWJYYQICSA-N. The full InChI is InChI=1S/C23H40N4O7/c1-4-27(19(29)8-6-5-7-16-9-11-24-12-10-16)14-18(28)25-17(13-20(30)31)22(32)26-21(15(2)3)23(33)34/h15-17,21,24H,4-14H2,1-3H3,(H,25,28)(H,26,32)(H,30,31)(H,33,34)/t17-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 484.59 g/mol, XLogP of 0.58, 15 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(5-piperidin-4-ylpentanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 15547267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).