[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

C24H39N4O8P — CID 11800644

IUPAC[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
SMILESCCCCCNC(=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/C24H39N4O8P/c1-6-7-8-13-25-22(30)16(4)26-24(32)21(15(2)3)28-23(31)20(27-17(5)29)14-18-9-11-19(12-10-18)36-37(33,34)35/h9-12,15-16,20-21H,6-8,13-14H2,1-5H3,(H,25,30)(H,26,32)(H,27,29)(H,28,31)(H2,33,34,35)/t16-,20+,21+/m1/s1
InChIKeySMEOXSZHMGEKRJ-CZAAIQMYSA-N
MW542.57 g/mol
LogP1.16
Rot. Bonds15

About [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

[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 (PubChem CID 11800644) has the molecular formula C24H39N4O8P and a molecular weight of 542.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11800644
Molecular FormulaC24H39N4O8P
Molecular Weight542.57 g/mol
Exact Mass542.25
IUPAC Name[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
SMILESCCCCCNC(=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/C24H39N4O8P/c1-6-7-8-13-25-22(30)16(4)26-24(32)21(15(2)3)28-23(31)20(27-17(5)29)14-18-9-11-19(12-10-18)36-37(33,34)35/h9-12,15-16,20-21H,6-8,13-14H2,1-5H3,(H,25,30)(H,26,32)(H,27,29)(H,28,31)(H2,33,34,35)/t16-,20+,21+/m1/s1
InChIKeySMEOXSZHMGEKRJ-CZAAIQMYSA-N
XLogP1.16
TPSA183.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 51.16
H-Bond Donors ≤ 56
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)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(pentylamino)propan-2-yl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

[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
[4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 10507070
[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-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
(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
(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 11799695
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dibutylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10769809
(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
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 51002670

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCNC(=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)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(pentylamino)propan-2-yl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is SMEOXSZHMGEKRJ-CZAAIQMYSA-N. The full InChI is InChI=1S/C24H39N4O8P/c1-6-7-8-13-25-22(30)16(4)26-24(32)21(15(2)3)28-23(31)20(27-17(5)29)14-18-9-11-19(12-10-18)36-37(33,34)35/h9-12,15-16,20-21H,6-8,13-14H2,1-5H3,(H,25,30)(H,26,32)(H,27,29)(H,28,31)(H2,33,34,35)/t16-,20+,21+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 542.57 g/mol, XLogP of 1.16, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11800644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).