[2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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

C60H71N8O13PS — CID 167658000

About [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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 167658000) has the molecular formula C60H71N8O13PS and a molecular weight of 1175.31 g/mol. Its IUPAC name is [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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: 167658000
• Molecular Formula: C60H71N8O13PS
• Molecular Weight: 1175.31 g/mol
• Exact Mass: 1174.46
• IUPAC Name: [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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)CCCCCC#CCOC[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](CC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)CC4)C(C)(C)C)cc1
• InChI: InChI=1S/C60H71N8O13PS/c1-35-53(83-34-63-35)38-17-15-36(16-18-38)31-62-55(73)47-30-44(69)32-67(47)58(76)54(60(2,3)4)66-51(72)14-9-7-5-6-8-10-25-81-33-43(22-24-50(61)71)64-56(74)48-28-39-13-11-12-37-19-20-40(57(75)68(48)52(37)39)29-49(70)46-27-42-26-41(21-23-45(42)65-46)59(77)82(78,79)80/h11-13,15-18,21,23,26-27,34,40,43-44,47-48,54,65,69H,5-7,9,14,19-20,22,24-25,28-33H2,1-4H3,(H2,61,71)(H,62,73)(H,64,74)(H,66,72)(H2,78,79,80)/t40-,43+,44-,47+,48+,54-/m1/s1
• InChIKey: RNVNKALOXPOLAF-RBYCSBQFSA-N
• XLogP: 5.54
• TPSA: 320.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.31
LogP ≤ 5	5.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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 167658000) is [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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)CCCCCC#CCOC[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](CC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)CC4)C(C)(C)C)cc1.

What is the InChIKey of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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 RNVNKALOXPOLAF-RBYCSBQFSA-N. The full InChI is InChI=1S/C60H71N8O13PS/c1-35-53(83-34-63-35)38-17-15-36(16-18-38)31-62-55(73)47-30-44(69)32-67(47)58(76)54(60(2,3)4)66-51(72)14-9-7-5-6-8-10-25-81-33-43(22-24-50(61)71)64-56(74)48-28-39-13-11-12-37-19-20-40(57(75)68(48)52(37)39)29-49(70)46-27-42-26-41(21-23-45(42)65-46)59(77)82(78,79)80/h11-13,15-18,21,23,26-27,34,40,43-44,47-48,54,65,69H,5-7,9,14,19-20,22,24-25,28-33H2,1-4H3,(H2,61,71)(H,62,73)(H,64,74)(H,66,72)(H2,78,79,80)/t40-,43+,44-,47+,48+,54-/m1/s1.

What are the key properties of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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 1175.31 g/mol, XLogP of 5.54, 24 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-[[(2S)-5-amino-1-[9-[[(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]-9-oxonon-2-ynoxy]-5-oxopentan-2-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 167658000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).