2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid

C29H51N5O7 — CID 22211455

IUPAC2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)
InChIKeyLUKMJPKFSKVLHM-UHFFFAOYSA-N
MW581.76 g/mol
LogP1.57
Rot. Bonds15

About 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 22211455) has the molecular formula C29H51N5O7 and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID22211455
Molecular FormulaC29H51N5O7
Molecular Weight581.76 g/mol
Exact Mass581.38
IUPAC Name2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)
InChIKeyLUKMJPKFSKVLHM-UHFFFAOYSA-N
XLogP1.57
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic 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

Diprotin A
CID 94701
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
L-Valyl-L-prolyl-L-leucine
CID 146208
Asparaginylleucine
CID 18218182
Asparaginyl-Isoleucine
CID 56991460
Hexapeptide-12
CID 10097423
(S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-propyl)-ureido]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4,4-dimethyl-pentanoic acid
CID 515277
2-(3-Carboxy-2-{2-[2-(2-ethyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 512989
2-(2-{2-[2-(2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-3-carboxy-propionylamino)-4-methyl-pentanoic acid
CID 512990
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-3-methyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515251
2-(3-Carboxy-2-{2-[2-(3-isopropyl-ureido)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 515252
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 22211455) is 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid is CCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is LUKMJPKFSKVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41).
What are the key properties of 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 581.76 g/mol, XLogP of 1.57, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 22211455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).