(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid

C34H68N8O10 — CID 66667161

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)O.NC(=O)CC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C18H35NO3.C6H14N4O2.C5H10N2O3.C5H9NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22;7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4/h2-16H2,1H3,(H,19,20)(H,21,22);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);4,6H,1-3H2,(H,7,8)/t;4-;3-;4-/m.000/s1
InChIKeyQXCJERQGHFLWEW-VKFHRLDHSA-N
MW748.96 g/mol
LogP1.61
Rot. Bonds26

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 66667161) has the molecular formula C34H68N8O10 and a molecular weight of 748.96 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID66667161
Molecular FormulaC34H68N8O10
Molecular Weight748.96 g/mol
Exact Mass748.51
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)O.NC(=O)CC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/C18H35NO3.C6H14N4O2.C5H10N2O3.C5H9NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22;7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4/h2-16H2,1H3,(H,19,20)(H,21,22);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);4,6H,1-3H2,(H,7,8)/t;4-;3-;4-/m.000/s1
InChIKeyQXCJERQGHFLWEW-VKFHRLDHSA-N
XLogP1.61
TPSA349.86 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.96
LogP ≤ 51.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-pyrrolidine-2-carboxylic acid
CID 118395312
2,5-diamino-5-oxopentanoic acid;pyrrolidine-2-carboxylic acid
CID 22268904
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174047828
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20707860
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 87266473
2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]amino]acetic acid
CID 175735485
2-[(4S)-4-amino-5,6-dioxo-6-[(2S)-pyrrolidin-2-yl]hexyl]guanidine
CID 57286216
2-[[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetic acid
CID 18223443
2-aminoacetic acid;(2-aminoacetyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 173130795
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70192000
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 66667161) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)NCC(=O)O.NC(=O)CC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is QXCJERQGHFLWEW-VKFHRLDHSA-N. The full InChI is InChI=1S/C18H35NO3.C6H14N4O2.C5H10N2O3.C5H9NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22;7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8;7-5(8)4-2-1-3-6-4/h2-16H2,1H3,(H,19,20)(H,21,22);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10);4,6H,1-3H2,(H,7,8)/t;4-;3-;4-/m.000/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 748.96 g/mol, XLogP of 1.61, 26 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;2-(hexadecanoylamino)acetic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66667161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).