(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid

C19H34N4O5 — CID 175953919

IUPAC(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H34N4O5/c1-11(2)9-12(18(27)28)22-14(24)10-21-16(25)13-7-6-8-23(13)17(26)15(20)19(3,4)5/h11-13,15H,6-10,20H2,1-5H3,(H,21,25)(H,22,24)(H,27,28)/t12-,13+,15+/m1/s1
InChIKeyNWOHDBDYPCCCJV-IPYPFGDCSA-N
MW398.50 g/mol
LogP0.08
Rot. Bonds8

About (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 175953919) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID175953919
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C)(C)C)C(=O)O
InChIInChI=1S/C19H34N4O5/c1-11(2)9-12(18(27)28)22-14(24)10-21-16(25)13-7-6-8-23(13)17(26)15(20)19(3,4)5/h11-13,15H,6-10,20H2,1-5H3,(H,21,25)(H,22,24)(H,27,28)/t12-,13+,15+/m1/s1
InChIKeyNWOHDBDYPCCCJV-IPYPFGDCSA-N
XLogP0.08
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101096464
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylpentanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 101106721
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10533399
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300093
tert-butyl (2S)-2-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 101040287
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18742856
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18297152
6-amino-2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoic acid
CID 18238282
1-(2-aminopropanoyl)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 145142963
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175746831
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 16733171

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 175953919) is (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NWOHDBDYPCCCJV-IPYPFGDCSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-11(2)9-12(18(27)28)22-14(24)10-21-16(25)13-7-6-8-23(13)17(26)15(20)19(3,4)5/h11-13,15H,6-10,20H2,1-5H3,(H,21,25)(H,22,24)(H,27,28)/t12-,13+,15+/m1/s1.
What are the key properties of (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 398.50 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175953919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).