[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C39H44F2N5O8P — CID 166013225

IUPAC[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)c1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)CC4)cc1
InChIInChI=1S/C39H44F2N5O8P/c1-21(2)24-9-7-23(8-10-24)20-54-22(3)29(15-16-34(42)47)44-37(49)33-19-26-6-4-5-25-11-13-31(38(50)46(33)35(25)26)45-36(48)32-18-27-17-28(12-14-30(27)43-32)39(40,41)55(51,52)53/h4-10,12,14,17-18,21-22,29,31,33,43H,11,13,15-16,19-20H2,1-3H3,(H2,42,47)(H,44,49)(H,45,48)(H2,51,52,53)/t22-,29+,31+,33+/m1/s1
InChIKeyALNRMCZCUPYFBQ-RTBDEORGSA-N
MW779.78 g/mol
LogP4.88
Rot. Bonds14

About [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166013225) has the molecular formula C39H44F2N5O8P and a molecular weight of 779.78 g/mol. Its IUPAC name is [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166013225
Molecular FormulaC39H44F2N5O8P
Molecular Weight779.78 g/mol
Exact Mass779.29
IUPAC Name[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)c1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)CC4)cc1
InChIInChI=1S/C39H44F2N5O8P/c1-21(2)24-9-7-23(8-10-24)20-54-22(3)29(15-16-34(42)47)44-37(49)33-19-26-6-4-5-25-11-13-31(38(50)46(33)35(25)26)45-36(48)32-18-27-17-28(12-14-30(27)43-32)39(40,41)55(51,52)53/h4-10,12,14,17-18,21-22,29,31,33,43H,11,13,15-16,19-20H2,1-3H3,(H2,42,47)(H,44,49)(H,45,48)(H2,51,52,53)/t22-,29+,31+,33+/m1/s1
InChIKeyALNRMCZCUPYFBQ-RTBDEORGSA-N
XLogP4.88
TPSA204.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 54.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 166013225) is [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is CC(C)c1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)CC4)cc1.
What is the InChIKey of [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is ALNRMCZCUPYFBQ-RTBDEORGSA-N. The full InChI is InChI=1S/C39H44F2N5O8P/c1-21(2)24-9-7-23(8-10-24)20-54-22(3)29(15-16-34(42)47)44-37(49)33-19-26-6-4-5-25-11-13-31(38(50)46(33)35(25)26)45-36(48)32-18-27-17-28(12-14-30(27)43-32)39(40,41)55(51,52)53/h4-10,12,14,17-18,21-22,29,31,33,43H,11,13,15-16,19-20H2,1-3H3,(H2,42,47)(H,44,49)(H,45,48)(H2,51,52,53)/t22-,29+,31+,33+/m1/s1.
What are the key properties of [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 779.78 g/mol, XLogP of 4.88, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(4-propan-2-ylphenyl)methoxy]hexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166013225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).