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

C30H52N6O8 — CID 515368

IUPAC(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C30H52N6O8/c1-8-18(9-2)25(39)35-24(30(5,6)7)28(42)33-20(16-23(38)36-12-10-11-13-36)27(41)32-19(15-22(31)37)26(40)34-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H2,31,37)(H,32,41)(H,33,42)(H,34,40)(H,35,39)(H,43,44)/t19-,20-,21-,24+/m0/s1
InChIKeyNBIHQFCIHPSDAT-IBPRQYQWSA-N
MW624.78 g/mol
LogP0.43
Rot. Bonds17

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

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 515368) has the molecular formula C30H52N6O8 and a molecular weight of 624.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID515368
Molecular FormulaC30H52N6O8
Molecular Weight624.78 g/mol
Exact Mass624.38
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C30H52N6O8/c1-8-18(9-2)25(39)35-24(30(5,6)7)28(42)33-20(16-23(38)36-12-10-11-13-36)27(41)32-19(15-22(31)37)26(40)34-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H2,31,37)(H,32,41)(H,33,42)(H,34,40)(H,35,39)(H,43,44)/t19-,20-,21-,24+/m0/s1
InChIKeyNBIHQFCIHPSDAT-IBPRQYQWSA-N
XLogP0.43
TPSA217.10 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 515368) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NBIHQFCIHPSDAT-IBPRQYQWSA-N. The full InChI is InChI=1S/C30H52N6O8/c1-8-18(9-2)25(39)35-24(30(5,6)7)28(42)33-20(16-23(38)36-12-10-11-13-36)27(41)32-19(15-22(31)37)26(40)34-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H2,31,37)(H,32,41)(H,33,42)(H,34,40)(H,35,39)(H,43,44)/t19-,20-,21-,24+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 624.78 g/mol, XLogP of 0.43, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 515368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).