[2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid

C64H75N8O13PS — CID 167629125

About [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 167629125) has the molecular formula C64H75N8O13PS and a molecular weight of 1227.39 g/mol. Its IUPAC name is [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 167629125
• Molecular Formula: C64H75N8O13PS
• Molecular Weight: 1227.39 g/mol
• Exact Mass: 1226.49
• IUPAC Name: [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(O[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](CC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)CC5)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H75N8O13PS/c1-36-57(87-35-67-36)41-19-17-39(18-20-41)33-66-59(77)51-32-46(73)34-71(51)62(80)58(64(3,4)5)70-55(76)16-8-6-7-11-38-12-9-15-47(27-38)85-37(2)48(25-26-54(65)75)69-60(78)52-30-42-14-10-13-40-21-22-43(61(79)72(52)56(40)42)31-53(74)50-29-45-28-44(23-24-49(45)68-50)63(81)86(82,83)84/h9-10,12-15,17-20,23-24,27-29,35,37,43,46,48,51-52,58,68,73H,6-8,11,16,21-22,25-26,30-34H2,1-5H3,(H2,65,75)(H,66,77)(H,69,78)(H,70,76)(H2,82,83,84)/t37-,43-,46-,48+,51+,52+,58-/m1/s1
• InChIKey: NNMLOXGJJNANNE-OUBVHRNKSA-N
• XLogP: 7.14
• TPSA: 320.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.39
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid (CID 167629125) is [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(O[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](CC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)CC5)c2)C(C)(C)C)cc1.

What is the InChIKey of [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is NNMLOXGJJNANNE-OUBVHRNKSA-N. The full InChI is InChI=1S/C64H75N8O13PS/c1-36-57(87-35-67-36)41-19-17-39(18-20-41)33-66-59(77)51-32-46(73)34-71(51)62(80)58(64(3,4)5)70-55(76)16-8-6-7-11-38-12-9-15-47(27-38)85-37(2)48(25-26-54(65)75)69-60(78)52-30-42-14-10-13-40-21-22-43(61(79)72(52)56(40)42)31-53(74)50-29-45-28-44(23-24-49(45)68-50)63(81)86(82,83)84/h9-10,12-15,17-20,23-24,27-29,35,37,43,46,48,51-52,58,68,73H,6-8,11,16,21-22,25-26,30-34H2,1-5H3,(H2,65,75)(H,66,77)(H,69,78)(H,70,76)(H2,82,83,84)/t37-,43-,46-,48+,51+,52+,58-/m1/s1.

What are the key properties of [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1227.39 g/mol, XLogP of 7.14, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2S,11R)-2-[[(2R,3S)-6-amino-2-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 167629125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).