6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C48H52FN7O11S2 — CID 176891041

About 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 176891041) has the molecular formula C48H52FN7O11S2 and a molecular weight of 986.11 g/mol. Its IUPAC name is 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 176891041
• Molecular Formula: C48H52FN7O11S2
• Molecular Weight: 986.11 g/mol
• Exact Mass: 985.32
• IUPAC Name: 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)Cc3ccc4nc(S(=O)(=O)C5CC5)sc4c3)C(C)C)c3c1c2CCO3
• InChI: InChI=1S/C48H52FN7O11S2/c1-5-48(63)30-19-34-40-28(21-56(34)45(61)29(30)22-67-46(48)62)27-14-16-66-42-38(27)33(52-40)20-31(49)41(42)55-43(59)24(4)51-44(60)39(23(2)3)54-36(57)9-7-6-8-15-50-37(58)18-25-10-13-32-35(17-25)68-47(53-32)69(64,65)26-11-12-26/h10,13,17,19-20,23-24,26,39,63H,5-9,11-12,14-16,18,21-22H2,1-4H3,(H,50,58)(H,51,60)(H,54,57)(H,55,59)/t24-,39-,48-/m0/s1
• InChIKey: NSMCILKFQMSXFW-QXVIPEBMSA-N
• XLogP: 4.20
• TPSA: 254.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.11
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 176891041) is 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)Cc3ccc4nc(S(=O)(=O)C5CC5)sc4c3)C(C)C)c3c1c2CCO3.

What is the InChIKey of 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is NSMCILKFQMSXFW-QXVIPEBMSA-N. The full InChI is InChI=1S/C48H52FN7O11S2/c1-5-48(63)30-19-34-40-28(21-56(34)45(61)29(30)22-67-46(48)62)27-14-16-66-42-38(27)33(52-40)20-31(49)41(42)55-43(59)24(4)51-44(60)39(23(2)3)54-36(57)9-7-6-8-15-50-37(58)18-25-10-13-32-35(17-25)68-47(53-32)69(64,65)26-11-12-26/h10,13,17,19-20,23-24,26,39,63H,5-9,11-12,14-16,18,21-22H2,1-4H3,(H,50,58)(H,51,60)(H,54,57)(H,55,59)/t24-,39-,48-/m0/s1.

What are the key properties of 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 986.11 g/mol, XLogP of 4.20, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2-cyclopropylsulfonyl-1,3-benzothiazol-6-yl)acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 176891041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).