[2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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

C64H76N9O13PS — CID 169040402

About [2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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 169040402) has the molecular formula C64H76N9O13PS and a molecular weight of 1242.40 g/mol. Its IUPAC name is [2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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: 169040402
• Molecular Formula: C64H76N9O13PS
• Molecular Weight: 1242.40 g/mol
• Exact Mass: 1241.50
• IUPAC Name: [2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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: Cc1cc(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(OCC(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
• InChI: InChI=1S/C64H76N9O13PS/c1-35-25-38(11-8-7-9-14-54(76)71-57(64(4,5)6)62(81)72-32-46(74)31-51(72)59(78)67-36(2)39-15-17-41(18-16-39)56-37(3)66-34-88-56)27-47(26-35)86-33-45(21-24-53(65)75)68-60(79)52-30-42-13-10-12-40-19-23-49(61(80)73(52)55(40)42)70-58(77)50-29-44-28-43(20-22-48(44)69-50)63(82)87(83,84)85/h10,12-13,15-18,20,22,25-29,34,36,45-46,49,51-52,57,69,74H,7-9,11,14,19,21,23-24,30-33H2,1-6H3,(H2,65,75)(H,67,78)(H,68,79)(H,70,77)(H,71,76)(H2,83,84,85)/t36-,45?,46+,49-,51-,52-,57+/m0/s1
• InChIKey: XIDVIWBWGVVDRH-SSZYHBCNSA-N
• XLogP: 6.53
• TPSA: 332.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.40
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	9
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-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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 169040402) is [2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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 Cc1cc(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(OCC(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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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 XIDVIWBWGVVDRH-SSZYHBCNSA-N. The full InChI is InChI=1S/C64H76N9O13PS/c1-35-25-38(11-8-7-9-14-54(76)71-57(64(4,5)6)62(81)72-32-46(74)31-51(72)59(78)67-36(2)39-15-17-41(18-16-39)56-37(3)66-34-88-56)27-47(26-35)86-33-45(21-24-53(65)75)68-60(79)52-30-42-13-10-12-40-19-23-49(61(80)73(52)55(40)42)70-58(77)50-29-44-28-43(20-22-48(44)69-50)63(82)87(83,84)85/h10,12-13,15-18,20,22,25-29,34,36,45-46,49,51-52,57,69,74H,7-9,11,14,19,21,23-24,30-33H2,1-6H3,(H2,65,75)(H,67,78)(H,68,79)(H,70,77)(H,71,76)(H2,83,84,85)/t36-,45?,46+,49-,51-,52-,57+/m0/s1.

What are the key properties of [2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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 1242.40 g/mol, XLogP of 6.53, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,11S)-2-[[5-amino-1-[3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-5-methylphenoxy]-5-oxopentan-2-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 169040402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).