(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid

C30H54N6O7 — CID 515279

IUPAC(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H54N6O7/c1-9-19(10-2)32-28(43)35-24(30(6,7)8)27(42)34-20(17-22(37)36-15-11-12-16-36)26(41)33-21(18-23(38)39)25(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,33,41)(H,34,42)(H,38,39)(H2,32,35,43)/t20-,21-,24+/m0/s1
InChIKeyIJAJBUCUDNCTMV-AWRGLXIESA-N
MW610.80 g/mol
LogP1.90
Rot. Bonds15

About (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid

(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 515279) has the molecular formula C30H54N6O7 and a molecular weight of 610.80 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID515279
Molecular FormulaC30H54N6O7
Molecular Weight610.80 g/mol
Exact Mass610.41
IUPAC Name(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H54N6O7/c1-9-19(10-2)32-28(43)35-24(30(6,7)8)27(42)34-20(17-22(37)36-15-11-12-16-36)26(41)33-21(18-23(38)39)25(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,33,41)(H,34,42)(H,38,39)(H2,32,35,43)/t20-,21-,24+/m0/s1
InChIKeyIJAJBUCUDNCTMV-AWRGLXIESA-N
XLogP1.90
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid (CID 515279) is (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid is CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is IJAJBUCUDNCTMV-AWRGLXIESA-N. The full InChI is InChI=1S/C30H54N6O7/c1-9-19(10-2)32-28(43)35-24(30(6,7)8)27(42)34-20(17-22(37)36-15-11-12-16-36)26(41)33-21(18-23(38)39)25(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,33,41)(H,34,42)(H,38,39)(H2,32,35,43)/t20-,21-,24+/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 610.80 g/mol, XLogP of 1.90, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 515279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).