[2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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

C64H73ClN9O13PS — CID 167614911

About [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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-[2-chloro-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]anilino]-1,5-dioxopentan-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 167614911) has the molecular formula C64H73ClN9O13PS and a molecular weight of 1274.83 g/mol. Its IUPAC name is [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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-[2-chloro-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]anilino]-1,5-dioxopentan-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: 167614911
• Molecular Formula: C64H73ClN9O13PS
• Molecular Weight: 1274.83 g/mol
• Exact Mass: 1273.45
• IUPAC Name: [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[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)c2Cl)C(C)(C)C)cc1
• InChI: InChI=1S/C64H73ClN9O13PS/c1-34(36-17-20-39(21-18-36)56-35(2)67-33-89-56)68-59(80)49-31-44(75)32-73(49)62(83)57(64(3,4)5)72-53(78)16-8-6-7-11-37-12-10-15-46(54(37)65)70-58(79)47(25-26-52(66)77)71-60(81)50-29-40-14-9-13-38-19-22-41(61(82)74(50)55(38)40)30-51(76)48-28-43-27-42(23-24-45(43)69-48)63(84)88(85,86)87/h9-10,12-15,17-18,20-21,23-24,27-28,33-34,41,44,47,49-50,57,69,75H,6-8,11,16,19,22,25-26,29-32H2,1-5H3,(H2,66,77)(H,68,80)(H,70,79)(H,71,81)(H,72,78)(H2,85,86,87)/t34-,41+,44+,47-,49-,50-,57+/m0/s1
• InChIKey: LPIKCZHCZYUENM-NXGOGVJVSA-N
• XLogP: 7.53
• TPSA: 340.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1274.83
LogP ≤ 5	7.53
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-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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-[2-chloro-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]anilino]-1,5-dioxopentan-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 167614911) is [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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-[2-chloro-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]anilino]-1,5-dioxopentan-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-[2-chloro-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]anilino]-1,5-dioxopentan-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([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[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)c2Cl)C(C)(C)C)cc1.

What is the InChIKey of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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 LPIKCZHCZYUENM-NXGOGVJVSA-N. The full InChI is InChI=1S/C64H73ClN9O13PS/c1-34(36-17-20-39(21-18-36)56-35(2)67-33-89-56)68-59(80)49-31-44(75)32-73(49)62(83)57(64(3,4)5)72-53(78)16-8-6-7-11-37-12-10-15-46(54(37)65)70-58(79)47(25-26-52(66)77)71-60(81)50-29-40-14-9-13-38-19-22-41(61(82)74(50)55(38)40)30-51(76)48-28-43-27-42(23-24-45(43)69-48)63(84)88(85,86)87/h9-10,12-15,17-18,20-21,23-24,27-28,33-34,41,44,47,49-50,57,69,75H,6-8,11,16,19,22,25-26,29-32H2,1-5H3,(H2,66,77)(H,68,80)(H,70,79)(H,71,81)(H,72,78)(H2,85,86,87)/t34-,41+,44+,47-,49-,50-,57+/m0/s1.

What are the key properties of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-chloro-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]anilino]-1,5-dioxopentan-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-[2-chloro-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]anilino]-1,5-dioxopentan-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 1274.83 g/mol, XLogP of 7.53, 24 rotatable bonds, 9 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-[2-chloro-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]anilino]-1,5-dioxopentan-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 167614911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).