2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid

C20H35N5O6 — CID 23290700

IUPAC2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C20H35N5O6/c1-10(2)15(21)20(31)25-8-6-7-13(25)18(29)23-12(5)17(28)24-16(11(3)4)19(30)22-9-14(26)27/h10-13,15-16H,6-9,21H2,1-5H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)
InChIKeyNSZYCDRFVIEXMS-UHFFFAOYSA-N
MW441.53 g/mol
LogP-1.19
Rot. Bonds10

About 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 23290700) has the molecular formula C20H35N5O6 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
PubChem CID23290700
Molecular FormulaC20H35N5O6
Molecular Weight441.53 g/mol
Exact Mass441.26
IUPAC Name2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C20H35N5O6/c1-10(2)15(21)20(31)25-8-6-7-13(25)18(29)23-12(5)17(28)24-16(11(3)4)19(30)22-9-14(26)27/h10-13,15-16H,6-9,21H2,1-5H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)
InChIKeyNSZYCDRFVIEXMS-UHFFFAOYSA-N
XLogP-1.19
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18759408
2-[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
CID 18482361
2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 46908953
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11650774
2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 175723770
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18246456
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175958805
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18751083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid (CID 23290700) is 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid is CC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)NC(C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is NSZYCDRFVIEXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O6/c1-10(2)15(21)20(31)25-8-6-7-13(25)18(29)23-12(5)17(28)24-16(11(3)4)19(30)22-9-14(26)27/h10-13,15-16H,6-9,21H2,1-5H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27).
What are the key properties of 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 441.53 g/mol, XLogP of -1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 23290700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).