(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C16H27N5O6 — CID 175872254

IUPAC(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)O
InChIInChI=1S/C16H27N5O6/c1-8(2)13(16(26)27)20-14(24)10-4-3-5-21(10)15(25)9(6-11(18)22)19-12(23)7-17/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)(H,26,27)/t9-,10-,13-/m0/s1
InChIKeyACIVYVCTTIVLPL-KWBADKCTSA-N
MW385.42 g/mol
LogP-2.48
Rot. Bonds9

About (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 175872254) has the molecular formula C16H27N5O6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID175872254
Molecular FormulaC16H27N5O6
Molecular Weight385.42 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)O
InChIInChI=1S/C16H27N5O6/c1-8(2)13(16(26)27)20-14(24)10-4-3-5-21(10)15(25)9(6-11(18)22)19-12(23)7-17/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)(H,26,27)/t9-,10-,13-/m0/s1
InChIKeyACIVYVCTTIVLPL-KWBADKCTSA-N
XLogP-2.48
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18485818
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18485826
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18487419
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18220938
(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 175872238
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18490303
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18485828
5-amino-2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18485031
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 126672973
5-amino-2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18487409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 175872254) is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is ACIVYVCTTIVLPL-KWBADKCTSA-N. The full InChI is InChI=1S/C16H27N5O6/c1-8(2)13(16(26)27)20-14(24)10-4-3-5-21(10)15(25)9(6-11(18)22)19-12(23)7-17/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)(H,26,27)/t9-,10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 385.42 g/mol, XLogP of -2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175872254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).