6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C20H35N5O7 — CID 18252480

IUPAC6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C20H35N5O7/c1-11(2)16(18(29)23-13(20(31)32)6-3-4-8-21)24-17(28)14-7-5-9-25(14)19(30)12(22)10-15(26)27/h11-14,16H,3-10,21-22H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyQGZHLCRWMPXKKQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP-1.38
Rot. Bonds13

About 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18252480) has the molecular formula C20H35N5O7 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
PubChem CID18252480
Molecular FormulaC20H35N5O7
Molecular Weight457.53 g/mol
Exact Mass457.25
IUPAC Name6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C20H35N5O7/c1-11(2)16(18(29)23-13(20(31)32)6-3-4-8-21)24-17(28)14-7-5-9-25(14)19(30)12(22)10-15(26)27/h11-14,16H,3-10,21-22H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyQGZHLCRWMPXKKQ-UHFFFAOYSA-N
XLogP-1.38
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 10164677
6-amino-2-[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
CID 18252100
2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18251190
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18308241
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252324
6-amino-2-[[1-[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18310131
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
3-amino-4-[2-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252313
6-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18260262
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 10724923

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18252480) is 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is QGZHLCRWMPXKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O7/c1-11(2)16(18(29)23-13(20(31)32)6-3-4-8-21)24-17(28)14-7-5-9-25(14)19(30)12(22)10-15(26)27/h11-14,16H,3-10,21-22H2,1-2H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 457.53 g/mol, XLogP of -1.38, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18252480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).