(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide

C16H29N5O4 — CID 123424315

IUPAC(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCC(N)=O
InChIInChI=1S/C16H29N5O4/c17-8-2-1-4-12(18)16(25)21-9-3-5-13(21)15(24)20-11(10-22)6-7-14(19)23/h10-13H,1-9,17-18H2,(H2,19,23)(H,20,24)/t11-,12-,13-/m0/s1
InChIKeyLLJAKTFVNQSTES-AVGNSLFASA-N
MW355.44 g/mol
LogP-1.62
Rot. Bonds11

About (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide (PubChem CID 123424315) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
PubChem CID123424315
Molecular FormulaC16H29N5O4
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC Name(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCC(N)=O
InChIInChI=1S/C16H29N5O4/c17-8-2-1-4-12(18)16(25)21-9-3-5-13(21)15(24)20-11(10-22)6-7-14(19)23/h10-13H,1-9,17-18H2,(H2,19,23)(H,20,24)/t11-,12-,13-/m0/s1
InChIKeyLLJAKTFVNQSTES-AVGNSLFASA-N
XLogP-1.62
TPSA161.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18307972
5-amino-2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18304973
4-amino-2-[[6-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18482576
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134826325
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 90472143
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
4-amino-2-[[6-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18308069
(2S)-2-[[(2R)-1-[(2R)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 129360038
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18304972
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18304967
(2S)-2-[[(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 118063861

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide (CID 123424315) is (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide is NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LLJAKTFVNQSTES-AVGNSLFASA-N. The full InChI is InChI=1S/C16H29N5O4/c17-8-2-1-4-12(18)16(25)21-9-3-5-13(21)15(24)20-11(10-22)6-7-14(19)23/h10-13H,1-9,17-18H2,(H2,19,23)(H,20,24)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 355.44 g/mol, XLogP of -1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-amino-1,5-dioxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123424315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).