[2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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

C65H78N9O13PS — CID 166012934

About [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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 166012934) has the molecular formula C65H78N9O13PS and a molecular weight of 1256.43 g/mol. Its IUPAC name is [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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: 166012934
• Molecular Formula: C65H78N9O13PS
• Molecular Weight: 1256.43 g/mol
• Exact Mass: 1255.52
• IUPAC Name: [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)CC5)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C65H78N9O13PS/c1-37-57(89-36-68-37)43-21-19-40(20-22-43)33-67-60(79)52-32-47(75)34-73(52)63(82)58(65(3,4)5)72-55(77)14-9-7-6-8-11-39-15-17-41(18-16-39)35-87-38(2)48(27-28-54(66)76)70-61(80)53-31-44-13-10-12-42-23-26-50(62(81)74(53)56(42)44)71-59(78)51-30-46-29-45(24-25-49(46)69-51)64(83)88(84,85)86/h10,12-13,15-22,24-25,29-30,36,38,47-48,50,52-53,58,69,75H,6-9,11,14,23,26-28,31-35H2,1-5H3,(H2,66,76)(H,67,79)(H,70,80)(H,71,78)(H,72,77)(H2,84,85,86)/t38-,47-,48+,50+,52+,53+,58-/m1/s1
• InChIKey: BOOVLJLHGGQRIK-IQQGNAMSSA-N
• XLogP: 6.58
• TPSA: 332.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1256.43
LogP ≤ 5	6.58
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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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 166012934) is [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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 Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)CC5)cc2)C(C)(C)C)cc1.

What is the InChIKey of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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 BOOVLJLHGGQRIK-IQQGNAMSSA-N. The full InChI is InChI=1S/C65H78N9O13PS/c1-37-57(89-36-68-37)43-21-19-40(20-22-43)33-67-60(79)52-32-47(75)34-73(52)63(82)58(65(3,4)5)72-55(77)14-9-7-6-8-11-39-15-17-41(18-16-39)35-87-38(2)48(27-28-54(66)76)70-61(80)53-31-44-13-10-12-42-23-26-50(62(81)74(53)56(42)44)71-59(78)51-30-46-29-45(24-25-49(46)69-51)64(83)88(84,85)86/h10,12-13,15-22,24-25,29-30,36,38,47-48,50,52-53,58,69,75H,6-9,11,14,23,26-28,31-35H2,1-5H3,(H2,66,76)(H,67,79)(H,70,80)(H,71,78)(H,72,77)(H2,84,85,86)/t38-,47-,48+,50+,52+,53+,58-/m1/s1.

What are the key properties of [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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 1256.43 g/mol, XLogP of 6.58, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[7-[[(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]-7-oxoheptyl]phenyl]methoxy]-6-oxohexan-3-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 166012934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).