(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid

C24H32N4O6 — CID 178167421

IUPAC(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid
SMILESC=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)[C@@H]1C(C)C
InChIInChI=1S/C24H32N4O6/c1-4-20(30)28-13-12-27(23(32)21(28)15(2)3)18(14-16-8-6-5-7-9-16)22(31)26-17(24(33)34)10-11-19(25)29/h4-9,15,17-18,21H,1,10-14H2,2-3H3,(H2,25,29)(H,26,31)(H,33,34)/t17-,18-,21-/m0/s1
InChIKeyXPDDVLKQXCFZHH-WFXMLNOXSA-N
MW472.54 g/mol
LogP0.31
Rot. Bonds11

About (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid

(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 178167421) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID178167421
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid
SMILESC=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)[C@@H]1C(C)C
InChIInChI=1S/C24H32N4O6/c1-4-20(30)28-13-12-27(23(32)21(28)15(2)3)18(14-16-8-6-5-7-9-16)22(31)26-17(24(33)34)10-11-19(25)29/h4-9,15,17-18,21H,1,10-14H2,2-3H3,(H2,25,29)(H,26,31)(H,33,34)/t17-,18-,21-/m0/s1
InChIKeyXPDDVLKQXCFZHH-WFXMLNOXSA-N
XLogP0.31
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18298613
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18742687
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18236682
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22704961
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235060
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18239195
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19998844
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18492366

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid (CID 178167421) is (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid is C=CC(=O)N1CCN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)[C@@H]1C(C)C.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is XPDDVLKQXCFZHH-WFXMLNOXSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-4-20(30)28-13-12-27(23(32)21(28)15(2)3)18(14-16-8-6-5-7-9-16)22(31)26-17(24(33)34)10-11-19(25)29/h4-9,15,17-18,21H,1,10-14H2,2-3H3,(H2,25,29)(H,26,31)(H,33,34)/t17-,18-,21-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 472.54 g/mol, XLogP of 0.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[[(2S)-2-[(3S)-2-oxo-3-propan-2-yl-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 178167421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).