(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

C49H86N7O21P — CID 24804200

IUPAC(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)C1OC(=O)C(OP(=O)(O)O)C1=O
InChIInChI=1S/C49H86N7O21P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-38(62)75-35(42-41(63)43(49(70)76-42)77-78(71,72)73)29-74-37(61)25-24-36(60)52-32(21-17-19-26-50)45(65)55-40(31(3)59)47(67)56-39(30(2)58)46(66)53-33(22-18-20-27-51)44(64)54-34(28-57)48(68)69/h30-35,39-40,42-43,57-59H,4-29,50-51H2,1-3H3,(H,52,60)(H,53,66)(H,54,64)(H,55,65)(H,56,67)(H,68,69)(H2,71,72,73)/t30-,31-,32+,33+,34+,35?,39+,40+,42?,43?/m1/s1
InChIKeyVSZYWNQCTLHASG-QBYYKYLKSA-N
MW1140.23 g/mol
LogP-0.80
Rot. Bonds44

About (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 24804200) has the molecular formula C49H86N7O21P and a molecular weight of 1140.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
PubChem CID24804200
Molecular FormulaC49H86N7O21P
Molecular Weight1140.23 g/mol
Exact Mass1139.56
IUPAC Name(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)C1OC(=O)C(OP(=O)(O)O)C1=O
InChIInChI=1S/C49H86N7O21P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-38(62)75-35(42-41(63)43(49(70)76-42)77-78(71,72)73)29-74-37(61)25-24-36(60)52-32(21-17-19-26-50)45(65)55-40(31(3)59)47(67)56-39(30(2)58)46(66)53-33(22-18-20-27-51)44(64)54-34(28-57)48(68)69/h30-35,39-40,42-43,57-59H,4-29,50-51H2,1-3H3,(H,52,60)(H,53,66)(H,54,64)(H,55,65)(H,56,67)(H,68,69)(H2,71,72,73)/t30-,31-,32+,33+,34+,35?,39+,40+,42?,43?/m1/s1
InChIKeyVSZYWNQCTLHASG-QBYYKYLKSA-N
XLogP-0.80
TPSA458.26 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[4-[2-hydroxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 54747990
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 10127324
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18491270
6-amino-2-[[2-[[6-amino-2-[[4-[2-hexadecoxy-1-(3-hydroxy-5-oxo-4-phosphonooxy-2H-furan-2-yl)ethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 54748022
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
2-[[6-amino-2-[2-[[4-[2-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]oxyamino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 54749542
acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 10170193
6-amino-2-[[2-[[6-amino-2-[[4-[1-[4-[bis(dimethylamino)phosphoryloxy]-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hexadecoxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 54748036
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18489263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CID 24804200) is (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)C1OC(=O)C(OP(=O)(O)O)C1=O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VSZYWNQCTLHASG-QBYYKYLKSA-N. The full InChI is InChI=1S/C49H86N7O21P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-38(62)75-35(42-41(63)43(49(70)76-42)77-78(71,72)73)29-74-37(61)25-24-36(60)52-32(21-17-19-26-50)45(65)55-40(31(3)59)47(67)56-39(30(2)58)46(66)53-33(22-18-20-27-51)44(64)54-34(28-57)48(68)69/h30-35,39-40,42-43,57-59H,4-29,50-51H2,1-3H3,(H,52,60)(H,53,66)(H,54,64)(H,55,65)(H,56,67)(H,68,69)(H2,71,72,73)/t30-,31-,32+,33+,34+,35?,39+,40+,42?,43?/m1/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 1140.23 g/mol, XLogP of -0.80, 44 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[4-[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hexadecanoyloxyethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 24804200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).