[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid

C36H55N3O10P2 — CID 139426889

IUPAC[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid
SMILESC=CCCCCCCC(C)(NC)C(=O)CCN[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)CCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(C)=O
InChIInChI=1S/C36H55N3O10P2/c1-5-6-7-8-9-10-21-36(3,37-4)35(42)20-23-39-33(25-28-11-13-30(14-12-28)26-50(43,44)45)34(41)19-22-38-32(27(2)40)24-29-15-17-31(18-16-29)49-51(46,47)48/h5,11-18,32-33,37-39H,1,6-10,19-26H2,2-4H3,(H2,43,44,45)(H2,46,47,48)/t32-,33-,36?/m0/s1
InChIKeyNUZKXSVCUYMVHA-JTXQMZLCSA-N
MW751.80 g/mol
LogP4.55
Rot. Bonds27

About [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid

[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid (PubChem CID 139426889) has the molecular formula C36H55N3O10P2 and a molecular weight of 751.80 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid
PubChem CID139426889
Molecular FormulaC36H55N3O10P2
Molecular Weight751.80 g/mol
Exact Mass751.34
IUPAC Name[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid
SMILESC=CCCCCCCC(C)(NC)C(=O)CCN[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)CCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(C)=O
InChIInChI=1S/C36H55N3O10P2/c1-5-6-7-8-9-10-21-36(3,37-4)35(42)20-23-39-33(25-28-11-13-30(14-12-28)26-50(43,44)45)34(41)19-22-38-32(27(2)40)24-29-15-17-31(18-16-29)49-51(46,47)48/h5,11-18,32-33,37-39H,1,6-10,19-26H2,2-4H3,(H2,43,44,45)(H2,46,47,48)/t32-,33-,36?/m0/s1
InChIKeyNUZKXSVCUYMVHA-JTXQMZLCSA-N
XLogP4.55
TPSA211.59 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 54.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid
CID 139335667
3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one
CID 139335666
(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(2S)-2-methyl-2-(methylamino)oct-7-enoic acid
CID 163656905
[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 25258591
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
CID 10741438

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid (CID 139426889) is [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid is C=CCCCCCCC(C)(NC)C(=O)CCN[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)CCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(C)=O.
What is the InChIKey of [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
The InChIKey is NUZKXSVCUYMVHA-JTXQMZLCSA-N. The full InChI is InChI=1S/C36H55N3O10P2/c1-5-6-7-8-9-10-21-36(3,37-4)35(42)20-23-39-33(25-28-11-13-30(14-12-28)26-50(43,44)45)34(41)19-22-38-32(27(2)40)24-29-15-17-31(18-16-29)49-51(46,47)48/h5,11-18,32-33,37-39H,1,6-10,19-26H2,2-4H3,(H2,43,44,45)(H2,46,47,48)/t32-,33-,36?/m0/s1.
What are the key properties of [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid has a molecular weight of 751.80 g/mol, XLogP of 4.55, 27 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 139426889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).