2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C16H29N5O7 — CID 18480512

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-3-8(2)13(21-14(25)9(17)4-5-11(18)23)15(26)19-6-12(24)20-10(7-22)16(27)28/h8-10,13,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyQRDPKZWDQQPGJA-UHFFFAOYSA-N
MW403.44 g/mol
LogP-3.21
Rot. Bonds13

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18480512) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID18480512
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-3-8(2)13(21-14(25)9(17)4-5-11(18)23)15(26)19-6-12(24)20-10(7-22)16(27)28/h8-10,13,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyQRDPKZWDQQPGJA-UHFFFAOYSA-N
XLogP-3.21
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 5-3.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480503
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18480506
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18480508
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18480752
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18479750
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22655815
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]acetyl]amino]-3-methylpentanoic acid
CID 22700718
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482944
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266220
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175706933
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22698725

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18480512) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QRDPKZWDQQPGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-3-8(2)13(21-14(25)9(17)4-5-11(18)23)15(26)19-6-12(24)20-10(7-22)16(27)28/h8-10,13,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 403.44 g/mol, XLogP of -3.21, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18480512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).