trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C33H45N4O9PS — CID 44594441

IUPACtrideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES[2H]C(OP(=O)(O)O)[C@H](CCCCNC(=O)[C@@H](NC(=O)OC([2H])([2H])[2H])C(c1ccccc1)c1ccccc1)N(C([2H])C(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H45N4O9PS/c1-24(2)22-37(48(43,44)29-19-17-27(34)18-20-29)28(23-46-47(40,41)42)16-10-11-21-35-32(38)31(36-33(39)45-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31H,10-11,16,21-23,34H2,1-3H3,(H,35,38)(H,36,39)(H2,40,41,42)/t28-,31-/m0/s1/i3D3,22D,23D/t22?,23?,28-,31-
InChIKeyKHASNRBNVBIREH-RVSHNBNPSA-N
MW709.81 g/mol
LogP4.24
Rot. Bonds19

About trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 44594441) has the molecular formula C33H45N4O9PS and a molecular weight of 709.81 g/mol. Its IUPAC name is trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametrideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID44594441
Molecular FormulaC33H45N4O9PS
Molecular Weight709.81 g/mol
Exact Mass709.30
IUPAC Nametrideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILES[2H]C(OP(=O)(O)O)[C@H](CCCCNC(=O)[C@@H](NC(=O)OC([2H])([2H])[2H])C(c1ccccc1)c1ccccc1)N(C([2H])C(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H45N4O9PS/c1-24(2)22-37(48(43,44)29-19-17-27(34)18-20-29)28(23-46-47(40,41)42)16-10-11-21-35-32(38)31(36-33(39)45-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31H,10-11,16,21-23,34H2,1-3H3,(H,35,38)(H,36,39)(H2,40,41,42)/t28-,31-/m0/s1/i3D3,22D,23D/t22?,23?,28-,31-
InChIKeyKHASNRBNVBIREH-RVSHNBNPSA-N
XLogP4.24
TPSA197.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.81
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 44594441) is trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is [2H]C(OP(=O)(O)O)[C@H](CCCCNC(=O)[C@@H](NC(=O)OC([2H])([2H])[2H])C(c1ccccc1)c1ccccc1)N(C([2H])C(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is KHASNRBNVBIREH-RVSHNBNPSA-N. The full InChI is InChI=1S/C33H45N4O9PS/c1-24(2)22-37(48(43,44)29-19-17-27(34)18-20-29)28(23-46-47(40,41)42)16-10-11-21-35-32(38)31(36-33(39)45-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31H,10-11,16,21-23,34H2,1-3H3,(H,35,38)(H,36,39)(H2,40,41,42)/t28-,31-/m0/s1/i3D3,22D,23D/t22?,23?,28-,31-.
What are the key properties of trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 709.81 g/mol, XLogP of 4.24, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(1-deuterio-2-methylpropyl)amino]-6-deuterio-6-phosphonooxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 44594441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).