[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C34H46N7O12P — CID 24768136

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O
InChIInChI=1S/C34H46N7O12P/c1-19(42)29(30(36)45)40-31(46)24(14-15-28(35)44)38-33(48)27-9-6-16-41(27)34(49)26(18-21-7-4-3-5-8-21)39-32(47)25(37-20(2)43)17-22-10-12-23(13-11-22)53-54(50,51)52/h3-5,7-8,10-13,19,24-27,29,42H,6,9,14-18H2,1-2H3,(H2,35,44)(H2,36,45)(H,37,43)(H,38,48)(H,39,47)(H,40,46)(H2,50,51,52)/t19?,24-,25-,26-,27-,29-/m0/s1
InChIKeyTVCSWCFGHIPCDW-VAXGSYRVSA-N
MW775.75 g/mol
LogP-1.98
Rot. Bonds19

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 24768136) has the molecular formula C34H46N7O12P and a molecular weight of 775.75 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID24768136
Molecular FormulaC34H46N7O12P
Molecular Weight775.75 g/mol
Exact Mass775.29
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O
InChIInChI=1S/C34H46N7O12P/c1-19(42)29(30(36)45)40-31(46)24(14-15-28(35)44)38-33(48)27-9-6-16-41(27)34(49)26(18-21-7-4-3-5-8-21)39-32(47)25(37-20(2)43)17-22-10-12-23(13-11-22)53-54(50,51)52/h3-5,7-8,10-13,19,24-27,29,42H,6,9,14-18H2,1-2H3,(H2,35,44)(H2,36,45)(H,37,43)(H,38,48)(H,39,47)(H,40,46)(H2,50,51,52)/t19?,24-,25-,26-,27-,29-/m0/s1
InChIKeyTVCSWCFGHIPCDW-VAXGSYRVSA-N
XLogP-1.98
TPSA309.88 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.75
LogP ≤ 5-1.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 24768136) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is TVCSWCFGHIPCDW-VAXGSYRVSA-N. The full InChI is InChI=1S/C34H46N7O12P/c1-19(42)29(30(36)45)40-31(46)24(14-15-28(35)44)38-33(48)27-9-6-16-41(27)34(49)26(18-21-7-4-3-5-8-21)39-32(47)25(37-20(2)43)17-22-10-12-23(13-11-22)53-54(50,51)52/h3-5,7-8,10-13,19,24-27,29,42H,6,9,14-18H2,1-2H3,(H2,35,44)(H2,36,45)(H,37,43)(H,38,48)(H,39,47)(H,40,46)(H2,50,51,52)/t19?,24-,25-,26-,27-,29-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 775.75 g/mol, XLogP of -1.98, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 24768136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).