[2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid

C40H47N4O8P — CID 167544330

About [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid

[2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid (PubChem CID 167544330) has the molecular formula C40H47N4O8P and a molecular weight of 742.81 g/mol. Its IUPAC name is [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid
• PubChem CID: 167544330
• Molecular Formula: C40H47N4O8P
• Molecular Weight: 742.81 g/mol
• Exact Mass: 742.31
• IUPAC Name: [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid
• SMILES: CC(C)c1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](CC(=O)c2cc3cc(CP(=O)(O)O)ccc3[nH]2)CC4)cc1
• InChI: InChI=1S/C40H47N4O8P/c1-23(2)27-10-7-25(8-11-27)21-52-24(3)32(15-16-37(41)46)43-39(47)35-19-29-6-4-5-28-12-13-30(40(48)44(35)38(28)29)20-36(45)34-18-31-17-26(22-53(49,50)51)9-14-33(31)42-34/h4-11,14,17-18,23-24,30,32,35,42H,12-13,15-16,19-22H2,1-3H3,(H2,41,46)(H,43,47)(H2,49,50,51)/t24-,30-,32+,35+/m1/s1
• InChIKey: GNASBAOQUFHJTG-OXPOBIHDSA-N
• XLogP: 5.42
• TPSA: 192.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.81
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid?

The IUPAC name of [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid (CID 167544330) is [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid.

What is the SMILES notation for [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid?

The canonical SMILES for [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid is CC(C)c1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](CC(=O)c2cc3cc(CP(=O)(O)O)ccc3[nH]2)CC4)cc1.

What is the InChIKey of [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid?

The InChIKey is GNASBAOQUFHJTG-OXPOBIHDSA-N. The full InChI is InChI=1S/C40H47N4O8P/c1-23(2)27-10-7-25(8-11-27)21-52-24(3)32(15-16-37(41)46)43-39(47)35-19-29-6-4-5-28-12-13-30(40(48)44(35)38(28)29)20-36(45)34-18-31-17-26(22-53(49,50)51)9-14-33(31)42-34/h4-11,14,17-18,23-24,30,32,35,42H,12-13,15-16,19-22H2,1-3H3,(H2,41,46)(H,43,47)(H2,49,50,51)/t24-,30-,32+,35+/m1/s1.

What are the key properties of [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid?

[2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid has a molecular weight of 742.81 g/mol, XLogP of 5.42, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2S,11R)-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]acetyl]-1H-indol-5-yl]methylphosphonic acid is sourced from PubChem (CID 167544330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).