[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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

C38H42N5O9P — CID 170200883

About [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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 170200883) has the molecular formula C38H42N5O9P and a molecular weight of 743.75 g/mol. Its IUPAC name is [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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: 170200883
• Molecular Formula: C38H42N5O9P
• Molecular Weight: 743.75 g/mol
• Exact Mass: 743.27
• IUPAC Name: [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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
• SMILES: CCc1ccccc1CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)CC3
• InChI: InChI=1S/C38H42N5O9P/c1-3-22-7-4-5-8-26(22)20-52-21(2)28(15-16-33(39)44)41-36(46)32-19-24-10-6-9-23-11-14-30(37(47)43(32)34(23)24)42-35(45)31-18-27-17-25(12-13-29(27)40-31)38(48)53(49,50)51/h4-10,12-13,17-18,21,28,30,32,40H,3,11,14-16,19-20H2,1-2H3,(H2,39,44)(H,41,46)(H,42,45)(H2,49,50,51)/t21-,28+,30+,32+/m1/s1
• InChIKey: WPBJGSHMGHIDGV-UNDJATPQSA-N
• XLogP: 3.41
• TPSA: 221.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.75
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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 170200883) is [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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 CCc1ccccc1CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)CC3.

What is the InChIKey of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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 WPBJGSHMGHIDGV-UNDJATPQSA-N. The full InChI is InChI=1S/C38H42N5O9P/c1-3-22-7-4-5-8-26(22)20-52-21(2)28(15-16-33(39)44)41-36(46)32-19-24-10-6-9-23-11-14-30(37(47)43(32)34(23)24)42-35(45)31-18-27-17-25(12-13-29(27)40-31)38(48)53(49,50)51/h4-10,12-13,17-18,21,28,30,32,40H,3,11,14-16,19-20H2,1-2H3,(H2,39,44)(H,41,46)(H,42,45)(H2,49,50,51)/t21-,28+,30+,32+/m1/s1.

What are the key properties of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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 743.75 g/mol, XLogP of 3.41, 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-2-[(2-ethylphenyl)methoxy]-6-oxohexan-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 170200883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).