[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C35H61N4O8P — CID 10556625

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C35H61N4O8P/c1-7-9-11-13-15-17-23-39(24-18-16-14-12-10-8-2)35(43)27(5)36-34(42)32(26(3)4)38-33(41)31(37-28(6)40)25-29-19-21-30(22-20-29)47-48(44,45)46/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,36,42)(H,37,40)(H,38,41)(H2,44,45,46)/t27-,31-,32-/m0/s1
InChIKeyNUFOBLSTYVVCSD-GFLPGQDNSA-N
MW696.87 g/mol
LogP5.40
Rot. Bonds25

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 10556625) has the molecular formula C35H61N4O8P and a molecular weight of 696.87 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID10556625
Molecular FormulaC35H61N4O8P
Molecular Weight696.87 g/mol
Exact Mass696.42
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIInChI=1S/C35H61N4O8P/c1-7-9-11-13-15-17-23-39(24-18-16-14-12-10-8-2)35(43)27(5)36-34(42)32(26(3)4)38-33(41)31(37-28(6)40)25-29-19-21-30(22-20-29)47-48(44,45)46/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,36,42)(H,37,40)(H,38,41)(H2,44,45,46)/t27-,31-,32-/m0/s1
InChIKeyNUFOBLSTYVVCSD-GFLPGQDNSA-N
XLogP5.40
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

[4-[(2S)-2-acetamido-3-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(pentylamino)propan-2-yl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 11800644
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10580113
(2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 57084884
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 11799695
[4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 10507070
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10769809
(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
CID 10580224
[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
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid
CID 100973464
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 15931055
[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 24768158
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 44629439

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 10556625) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is NUFOBLSTYVVCSD-GFLPGQDNSA-N. The full InChI is InChI=1S/C35H61N4O8P/c1-7-9-11-13-15-17-23-39(24-18-16-14-12-10-8-2)35(43)27(5)36-34(42)32(26(3)4)38-33(41)31(37-28(6)40)25-29-19-21-30(22-20-29)47-48(44,45)46/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,36,42)(H,37,40)(H,38,41)(H2,44,45,46)/t27-,31-,32-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 696.87 g/mol, XLogP of 5.40, 25 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10556625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).