(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C23H29N5O7 — CID 50992046

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESCn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1
InChIInChI=1S/C23H29N5O7/c1-28-13-12-16(27-28)15-5-2-14(3-6-15)4-9-19(29)25-18(8-11-21(32)33)23(35)26-17(22(24)34)7-10-20(30)31/h2-3,5-6,12-13,17-18H,4,7-11H2,1H3,(H2,24,34)(H,25,29)(H,26,35)(H,30,31)(H,32,33)/t17-,18-/m0/s1
InChIKeyYUQQWAKBRAEWQZ-ROUUACIJSA-N
MW487.51 g/mol
LogP0.20
Rot. Bonds14

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 50992046) has the molecular formula C23H29N5O7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID50992046
Molecular FormulaC23H29N5O7
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESCn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1
InChIInChI=1S/C23H29N5O7/c1-28-13-12-16(27-28)15-5-2-14(3-6-15)4-9-19(29)25-18(8-11-21(32)33)23(35)26-17(22(24)34)7-10-20(30)31/h2-3,5-6,12-13,17-18H,4,7-11H2,1H3,(H2,24,34)(H,25,29)(H,26,35)(H,30,31)(H,32,33)/t17-,18-/m0/s1
InChIKeyYUQQWAKBRAEWQZ-ROUUACIJSA-N
XLogP0.20
TPSA193.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 50992046) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is Cn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is YUQQWAKBRAEWQZ-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29N5O7/c1-28-13-12-16(27-28)15-5-2-14(3-6-15)4-9-19(29)25-18(8-11-21(32)33)23(35)26-17(22(24)34)7-10-20(30)31/h2-3,5-6,12-13,17-18H,4,7-11H2,1H3,(H2,24,34)(H,25,29)(H,26,35)(H,30,31)(H,32,33)/t17-,18-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 487.51 g/mol, XLogP of 0.20, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50992046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).