[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid

C39H44N5O9P — CID 166012697

IUPAC[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid
SMILESCC(C)c1cccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)CC4)c1
InChIInChI=1S/C39H44N5O9P/c1-21(2)25-8-4-6-23(16-25)20-53-22(3)29(14-15-34(40)45)42-37(47)33-19-26-9-5-7-24-10-13-31(38(48)44(33)35(24)26)43-36(46)32-18-28-17-27(11-12-30(28)41-32)39(49)54(50,51)52/h4-9,11-12,16-18,21-22,29,31,33,41H,10,13-15,19-20H2,1-3H3,(H2,40,45)(H,42,47)(H,43,46)(H2,50,51,52)/t22-,29+,31+,33+/m1/s1
InChIKeyGEIPLLDYLIZLPH-RTBDEORGSA-N
MW757.78 g/mol
LogP3.97
Rot. Bonds14

About [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid

[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid (PubChem CID 166012697) has the molecular formula C39H44N5O9P and a molecular weight of 757.78 g/mol. Its IUPAC name is [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid
PubChem CID166012697
Molecular FormulaC39H44N5O9P
Molecular Weight757.78 g/mol
Exact Mass757.29
IUPAC Name[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid
SMILESCC(C)c1cccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)CC4)c1
InChIInChI=1S/C39H44N5O9P/c1-21(2)25-8-4-6-23(16-25)20-53-22(3)29(14-15-34(40)45)42-37(47)33-19-26-9-5-7-24-10-13-31(38(48)44(33)35(24)26)43-36(46)32-18-28-17-27(11-12-30(28)41-32)39(49)54(50,51)52/h4-9,11-12,16-18,21-22,29,31,33,41H,10,13-15,19-20H2,1-3H3,(H2,40,45)(H,42,47)(H,43,46)(H2,50,51,52)/t22-,29+,31+,33+/m1/s1
InChIKeyGEIPLLDYLIZLPH-RTBDEORGSA-N
XLogP3.97
TPSA221.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.78
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]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-[(3-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-indole-5-carbonyl]phosphonic acid?
The IUPAC name of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid (CID 166012697) is [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid.
What is the SMILES notation for [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid?
The canonical SMILES for [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid is CC(C)c1cccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)CC4)c1.
What is the InChIKey of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid?
The InChIKey is GEIPLLDYLIZLPH-RTBDEORGSA-N. The full InChI is InChI=1S/C39H44N5O9P/c1-21(2)25-8-4-6-23(16-25)20-53-22(3)29(14-15-34(40)45)42-37(47)33-19-26-9-5-7-24-10-13-31(38(48)44(33)35(24)26)43-36(46)32-18-28-17-27(11-12-30(28)41-32)39(49)54(50,51)52/h4-9,11-12,16-18,21-22,29,31,33,41H,10,13-15,19-20H2,1-3H3,(H2,40,45)(H,42,47)(H,43,46)(H2,50,51,52)/t22-,29+,31+,33+/m1/s1.
What are the key properties of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid?
[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid has a molecular weight of 757.78 g/mol, XLogP of 3.97, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-6-oxo-2-[(3-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-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 166012697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).