(6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid

C39H42F2N4O6S2 — CID 171076481

About (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid

(6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid (PubChem CID 171076481) has the molecular formula C39H42F2N4O6S2 and a molecular weight of 764.92 g/mol. Its IUPAC name is (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid
• PubChem CID: 171076481
• Molecular Formula: C39H42F2N4O6S2
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.25
• IUPAC Name: (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid
• SMILES: C[C@H](Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Sc3cc(c(F)cc3C(=O)O)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C39H42F2N4O6S2/c1-22(35(46)47)16-23-8-6-9-24(17-23)39(4)13-7-12-38(2,3)21-53(50,51)15-11-26-25-10-14-42-31(25)20-30(41)33(26)52-32-19-27(29(40)18-28(32)36(48)49)34-43-37(39)44-45(34)5/h6,8-10,14,17-20,22,42H,7,11-13,15-16,21H2,1-5H3,(H,46,47)(H,48,49)/t22-,39-/m1/s1
• InChIKey: MVATVDNXKOZSTA-NMKYRHBASA-N
• XLogP: 7.83
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

The IUPAC name of (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid (CID 171076481) is (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid.

What is the SMILES notation for (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

The canonical SMILES for (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid is C[C@H](Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Sc3cc(c(F)cc3C(=O)O)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

The InChIKey is MVATVDNXKOZSTA-NMKYRHBASA-N. The full InChI is InChI=1S/C39H42F2N4O6S2/c1-22(35(46)47)16-23-8-6-9-24(17-23)39(4)13-7-12-38(2,3)21-53(50,51)15-11-26-25-10-14-42-31(25)20-30(41)33(26)52-32-19-27(29(40)18-28(32)36(48)49)34-43-37(39)44-45(34)5/h6,8-10,14,17-20,22,42H,7,11-13,15-16,21H2,1-5H3,(H,46,47)(H,48,49)/t22-,39-/m1/s1.

What are the key properties of (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid?

(6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid has a molecular weight of 764.92 g/mol, XLogP of 7.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[3-[(2R)-2-carboxypropyl]phenyl]-22,28-difluoro-3,6,10,10-tetramethyl-12,12-dioxo-12λ6,24-dithia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(29),2(30),4,15,17,20,22,25,27-nonaene-26-carboxylic acid is sourced from PubChem (CID 171076481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).