[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate

C40H38N3O12P — CID 15524070

IUPAC[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
SMILESC[C@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(COP(=O)(O)O)cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C40H38N3O12P/c1-26(28-10-4-3-5-11-28)41-37(45)40(2,42-38(46)51-24-32-20-30-12-6-9-15-35(30)55-32)21-31-22-43(34-14-8-7-13-33(31)34)39(47)53-25-52-36(44)29-18-16-27(17-19-29)23-54-56(48,49)50/h3-20,22,26H,21,23-25H2,1-2H3,(H,41,45)(H,42,46)(H2,48,49,50)/t26-,40+/m0/s1
InChIKeyHWQWRDCPBHSHCR-HHUGKLBUSA-N
MW783.73 g/mol
LogP6.90
Rot. Bonds14

About [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate

[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate (PubChem CID 15524070) has the molecular formula C40H38N3O12P and a molecular weight of 783.73 g/mol. Its IUPAC name is [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Name[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
PubChem CID15524070
Molecular FormulaC40H38N3O12P
Molecular Weight783.73 g/mol
Exact Mass783.22
IUPAC Name[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
SMILESC[C@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(COP(=O)(O)O)cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C40H38N3O12P/c1-26(28-10-4-3-5-11-28)41-37(45)40(2,42-38(46)51-24-32-20-30-12-6-9-15-35(30)55-32)21-31-22-43(34-14-8-7-13-33(31)34)39(47)53-25-52-36(44)29-18-16-27(17-19-29)23-54-56(48,49)50/h3-20,22,26H,21,23-25H2,1-2H3,(H,41,45)(H,42,46)(H2,48,49,50)/t26-,40+/m0/s1
InChIKeyHWQWRDCPBHSHCR-HHUGKLBUSA-N
XLogP6.90
TPSA204.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.73
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
The IUPAC name of [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate (CID 15524070) is [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate.
What is the SMILES notation for [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
The canonical SMILES for [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate is C[C@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(COP(=O)(O)O)cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
The InChIKey is HWQWRDCPBHSHCR-HHUGKLBUSA-N. The full InChI is InChI=1S/C40H38N3O12P/c1-26(28-10-4-3-5-11-28)41-37(45)40(2,42-38(46)51-24-32-20-30-12-6-9-15-35(30)55-32)21-31-22-43(34-14-8-7-13-33(31)34)39(47)53-25-52-36(44)29-18-16-27(17-19-29)23-54-56(48,49)50/h3-20,22,26H,21,23-25H2,1-2H3,(H,41,45)(H,42,46)(H2,48,49,50)/t26-,40+/m0/s1.
What are the key properties of [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate?
[4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate has a molecular weight of 783.73 g/mol, XLogP of 6.90, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phosphonooxymethyl)benzoyl]oxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate is sourced from PubChem (CID 15524070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).