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

C17H29N5O7 — CID 18490315

IUPAC6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C17H29N5O7/c18-6-2-1-4-10(17(28)29)20-15(26)11(8-14(24)25)21-16(27)12-5-3-7-22(12)13(23)9-19/h10-12H,1-9,18-19H2,(H,20,26)(H,21,27)(H,24,25)(H,28,29)
InChIKeyMOGZGLQYZNMUHU-UHFFFAOYSA-N
MW415.45 g/mol
LogP-2.41
Rot. Bonds12

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

6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 18490315) has the molecular formula C17H29N5O7 and a molecular weight of 415.45 g/mol. Its IUPAC name is 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
PubChem CID18490315
Molecular FormulaC17H29N5O7
Molecular Weight415.45 g/mol
Exact Mass415.21
IUPAC Name6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C17H29N5O7/c18-6-2-1-4-10(17(28)29)20-15(26)11(8-14(24)25)21-16(27)12-5-3-7-22(12)13(23)9-19/h10-12H,1-9,18-19H2,(H,20,26)(H,21,27)(H,24,25)(H,28,29)
InChIKeyMOGZGLQYZNMUHU-UHFFFAOYSA-N
XLogP-2.41
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 5-2.41
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-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18490463
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18490490
2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18490469
2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18490365
3-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18490316
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18490348
2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]butanedioic acid
CID 18750909
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
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
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18490553
6-amino-2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18478256

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 18490315) is 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)CN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
The InChIKey is MOGZGLQYZNMUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O7/c18-6-2-1-4-10(17(28)29)20-15(26)11(8-14(24)25)21-16(27)12-5-3-7-22(12)13(23)9-19/h10-12H,1-9,18-19H2,(H,20,26)(H,21,27)(H,24,25)(H,28,29).
What are the key properties of 6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 415.45 g/mol, XLogP of -2.41, 12 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-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18490315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).