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

C31H54N6O9 — CID 515277

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic 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)N[C@@H](CC(C)(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C31H54N6O9/c1-9-18(10-2)32-29(46)36-24(31(6,7)8)27(43)34-19(15-22(38)37-13-11-12-14-37)25(41)33-20(16-23(39)40)26(42)35-21(28(44)45)17-30(3,4)5/h18-21,24H,9-17H2,1-8H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t19-,20-,21-,24+/m0/s1
InChIKeyFDZCETRQCOLLHJ-IBPRQYQWSA-N
MW654.81 g/mol
LogP1.35
Rot. Bonds16

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

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 515277) has the molecular formula C31H54N6O9 and a molecular weight of 654.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid
PubChem CID515277
Molecular FormulaC31H54N6O9
Molecular Weight654.81 g/mol
Exact Mass654.40
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic 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)N[C@@H](CC(C)(C)C)C(=O)O)C(C)(C)C
InChIInChI=1S/C31H54N6O9/c1-9-18(10-2)32-29(46)36-24(31(6,7)8)27(43)34-19(15-22(38)37-13-11-12-14-37)25(41)33-20(16-23(39)40)26(42)35-21(28(44)45)17-30(3,4)5/h18-21,24H,9-17H2,1-8H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t19-,20-,21-,24+/m0/s1
InChIKeyFDZCETRQCOLLHJ-IBPRQYQWSA-N
XLogP1.35
TPSA223.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 51.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid (CID 515277) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic 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)N[C@@H](CC(C)(C)C)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is FDZCETRQCOLLHJ-IBPRQYQWSA-N. The full InChI is InChI=1S/C31H54N6O9/c1-9-18(10-2)32-29(46)36-24(31(6,7)8)27(43)34-19(15-22(38)37-13-11-12-14-37)25(41)33-20(16-23(39)40)26(42)35-21(28(44)45)17-30(3,4)5/h18-21,24H,9-17H2,1-8H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t19-,20-,21-,24+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 654.81 g/mol, XLogP of 1.35, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 515277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).