2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C20H35N5O7 — CID 18482570

IUPAC2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C20H35N5O7/c1-10(2)9-13(17(28)24-16(11(3)26)20(31)32)23-18(29)14-5-4-8-25(14)19(30)12(21)6-7-15(22)27/h10-14,16,26H,4-9,21H2,1-3H3,(H2,22,27)(H,23,29)(H,24,28)(H,31,32)
InChIKeyWAPBACRZFZBDLM-UHFFFAOYSA-N
MW457.53 g/mol
LogP-1.95
Rot. Bonds12

About 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18482570) has the molecular formula C20H35N5O7 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18482570
Molecular FormulaC20H35N5O7
Molecular Weight457.53 g/mol
Exact Mass457.25
IUPAC Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C20H35N5O7/c1-10(2)9-13(17(28)24-16(11(3)26)20(31)32)23-18(29)14-5-4-8-25(14)19(30)12(21)6-7-15(22)27/h10-14,16,26H,4-9,21H2,1-3H3,(H2,22,27)(H,23,29)(H,24,28)(H,31,32)
InChIKeyWAPBACRZFZBDLM-UHFFFAOYSA-N
XLogP-1.95
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18300073
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252225
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 22657797
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18260287
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18482404
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18482433
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 71426872
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 46244539
2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 23498434
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 11480261
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 18482570) is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is WAPBACRZFZBDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O7/c1-10(2)9-13(17(28)24-16(11(3)26)20(31)32)23-18(29)14-5-4-8-25(14)19(30)12(21)6-7-15(22)27/h10-14,16,26H,4-9,21H2,1-3H3,(H2,22,27)(H,23,29)(H,24,28)(H,31,32).
What are the key properties of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 457.53 g/mol, XLogP of -1.95, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18482570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).