2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C18H25N5O6 — CID 18220552

IUPAC2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H25N5O6/c19-11(6-7-14(20)24)16(26)22-12(9-15(21)25)17(27)23-13(18(28)29)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9,19H2,(H2,20,24)(H2,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyPONUFVLSGMQFAI-UHFFFAOYSA-N
MW407.43 g/mol
LogP-2.25
Rot. Bonds12

About 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18220552) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18220552
Molecular FormulaC18H25N5O6
Molecular Weight407.43 g/mol
Exact Mass407.18
IUPAC Name2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H25N5O6/c19-11(6-7-14(20)24)16(26)22-12(9-15(21)25)17(27)23-13(18(28)29)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9,19H2,(H2,20,24)(H2,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyPONUFVLSGMQFAI-UHFFFAOYSA-N
XLogP-2.25
TPSA207.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18477878
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175692315
2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22653008
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18477829
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15942699
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263345
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18220761
2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18219099
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697883
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18304740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 18220552) is 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PONUFVLSGMQFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O6/c19-11(6-7-14(20)24)16(26)22-12(9-15(21)25)17(27)23-13(18(28)29)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9,19H2,(H2,20,24)(H2,21,25)(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 407.43 g/mol, XLogP of -2.25, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18220552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).