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

C30H53N5O7 — CID 515374

IUPAC(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)C(=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/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/t20-,21-,24+/m0/s1
InChIKeyDJBRZHXMANDAJE-AWRGLXIESA-N
MW595.78 g/mol
LogP1.96
Rot. Bonds15

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

(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 515374) has the molecular formula C30H53N5O7 and a molecular weight of 595.78 g/mol. Its IUPAC name is (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID515374
Molecular FormulaC30H53N5O7
Molecular Weight595.78 g/mol
Exact Mass595.39
IUPAC Name(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)C(=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/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/t20-,21-,24+/m0/s1
InChIKeyDJBRZHXMANDAJE-AWRGLXIESA-N
XLogP1.96
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid (CID 515374) is (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]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)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid is CCC(CC)C(=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)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is DJBRZHXMANDAJE-AWRGLXIESA-N. The full InChI is InChI=1S/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/t20-,21-,24+/m0/s1.
What are the key properties of (3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid?
(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 595.78 g/mol, XLogP of 1.96, 15 rotatable bonds, 5 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)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 515374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).