2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C20H35N5O7 — CID 18251190

IUPAC2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C20H35N5O7/c1-11(2)16(20(31)32)24-18(29)14-7-5-9-25(14)19(30)13(6-3-4-8-21)23-17(28)12(22)10-15(26)27/h11-14,16H,3-10,21-22H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,31,32)
InChIKeyABYJAOIOQMBIMT-UHFFFAOYSA-N
MW457.53 g/mol
LogP-1.38
Rot. Bonds13

About 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 18251190) has the molecular formula C20H35N5O7 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID18251190
Molecular FormulaC20H35N5O7
Molecular Weight457.53 g/mol
Exact Mass457.25
IUPAC Name2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C20H35N5O7/c1-11(2)16(20(31)32)24-18(29)14-7-5-9-25(14)19(30)13(6-3-4-8-21)23-17(28)12(22)10-15(26)27/h11-14,16H,3-10,21-22H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,31,32)
InChIKeyABYJAOIOQMBIMT-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 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18252480
2-[[1-[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18308545
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18245180
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18306943
5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304585
2-[[1-[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22697273
2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18303788
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22703939
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933167
(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
2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18237227

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 18251190) is 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is ABYJAOIOQMBIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O7/c1-11(2)16(20(31)32)24-18(29)14-7-5-9-25(14)19(30)13(6-3-4-8-21)23-17(28)12(22)10-15(26)27/h11-14,16H,3-10,21-22H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic 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 2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18251190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).