4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C18H31N5O7 — CID 18742883

IUPAC4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H31N5O7/c1-3-9(2)14(16(27)21-11(18(29)30)7-13(20)25)22-15(26)12-5-4-6-23(12)17(28)10(19)8-24/h9-12,14,24H,3-8,19H2,1-2H3,(H2,20,25)(H,21,27)(H,22,26)(H,29,30)
InChIKeyMEQVBCHDTROYCG-UHFFFAOYSA-N
MW429.47 g/mol
LogP-2.73
Rot. Bonds11

About 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18742883) has the molecular formula C18H31N5O7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID18742883
Molecular FormulaC18H31N5O7
Molecular Weight429.47 g/mol
Exact Mass429.22
IUPAC Name4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H31N5O7/c1-3-9(2)14(16(27)21-11(18(29)30)7-13(20)25)22-15(26)12-5-4-6-23(12)17(28)10(19)8-24/h9-12,14,24H,3-8,19H2,1-2H3,(H2,20,25)(H,21,27)(H,22,26)(H,29,30)
InChIKeyMEQVBCHDTROYCG-UHFFFAOYSA-N
XLogP-2.73
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic 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-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22653164
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 175753449
4-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18297299
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252411
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482544
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19999313
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18742888
(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 25032919
6-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18482545
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742895
2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18742710
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18300121

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18742883) is 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is MEQVBCHDTROYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O7/c1-3-9(2)14(16(27)21-11(18(29)30)7-13(20)25)22-15(26)12-5-4-6-23(12)17(28)10(19)8-24/h9-12,14,24H,3-8,19H2,1-2H3,(H2,20,25)(H,21,27)(H,22,26)(H,29,30).
What are the key properties of 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 429.47 g/mol, XLogP of -2.73, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18742883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).