calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate

C33H43CaN4O9PS — CID 44595440

IUPACcalcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate
SMILES[2H]C([2H])([2H])OC(=O)N[C@H](C(=O)NCCCC[C@@H](COP(=O)([O-])[O-])N(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.[Ca+2]
InChIInChI=1S/C33H45N4O9PS.Ca/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);/q;+2/p-2/t28-,31-;/m0./s1/i1D3,2D3,3D3,24D;
InChIKeyZDRVNTVUBQEBBR-HGNPGALWSA-L
MW752.91 g/mol
LogP2.59
Rot. Bonds21

About calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate

calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate (PubChem CID 44595440) has the molecular formula C33H43CaN4O9PS and a molecular weight of 752.91 g/mol. Its IUPAC name is calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate.

Molecular Properties

Compound Namecalcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate
PubChem CID44595440
Molecular FormulaC33H43CaN4O9PS
Molecular Weight752.91 g/mol
Exact Mass752.27
IUPAC Namecalcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate
SMILES[2H]C([2H])([2H])OC(=O)N[C@H](C(=O)NCCCC[C@@H](COP(=O)([O-])[O-])N(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.[Ca+2]
InChIInChI=1S/C33H45N4O9PS.Ca/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);/q;+2/p-2/t28-,31-;/m0./s1/i1D3,2D3,3D3,24D;
InChIKeyZDRVNTVUBQEBBR-HGNPGALWSA-L
XLogP2.59
TPSA203.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.91
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate?
The IUPAC name of calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate (CID 44595440) is calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate.
What is the SMILES notation for calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate?
The canonical SMILES for calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate is [2H]C([2H])([2H])OC(=O)N[C@H](C(=O)NCCCC[C@@H](COP(=O)([O-])[O-])N(CC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.[Ca+2].
What is the InChIKey of calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate?
The InChIKey is ZDRVNTVUBQEBBR-HGNPGALWSA-L. The full InChI is InChI=1S/C33H45N4O9PS.Ca/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);/q;+2/p-2/t28-,31-;/m0./s1/i1D3,2D3,3D3,24D;.
What are the key properties of calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate?
calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate has a molecular weight of 752.91 g/mol, XLogP of 2.59, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium [(2S)-2-[(4-aminophenyl)sulfonyl-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]amino]-6-[[(2S)-3,3-diphenyl-2-(trideuteriomethoxycarbonylamino)propanoyl]amino]hexyl] phosphate is sourced from PubChem (CID 44595440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).