2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C16H29N5O7 — CID 18479868

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

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18479868) 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]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID18479868
Molecular FormulaC16H29N5O7
Molecular Weight403.44 g/mol
Exact Mass403.21
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O7/c1-8(2)5-10(16(27)28)21-15(26)11(7-22)20-13(24)6-19-14(25)9(17)3-4-12(18)23/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28)
InChIKeyIWRMUWWKFVCJMJ-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]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18479761
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265444
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705429
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18235493
(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 11296683
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 18479590
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22704978
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18479750
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 18482897
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18482896

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 18479868) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is IWRMUWWKFVCJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-8(2)5-10(16(27)28)21-15(26)11(7-22)20-13(24)6-19-14(25)9(17)3-4-12(18)23/h8-11,22H,3-7,17H2,1-2H3,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic 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]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18479868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).