1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid

C39H41F3N4O4S2 — CID 174271554

About 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 174271554) has the molecular formula C39H41F3N4O4S2 and a molecular weight of 750.91 g/mol. Its IUPAC name is 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 174271554
• Molecular Formula: C39H41F3N4O4S2
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.25
• IUPAC Name: 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid
• SMILES: Cn1nc2nc1-c1cc(ccc1F)Sc1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(CC2(C(=O)O)CC2)c1
• InChI: InChI=1S/C39H41F3N4O4S2/c1-37(2)13-6-14-38(3,24-8-5-7-23(19-24)21-39(15-16-39)36(47)48)35-44-34(46(4)45-35)28-20-25(9-10-29(28)40)51-33-27(12-18-52(49,50)22-37)26-11-17-43-32(26)30(41)31(33)42/h5,7-11,17,19-20,43H,6,12-16,18,21-22H2,1-4H3,(H,47,48)/t38-/m1/s1
• InChIKey: WTYWHUGVVQKKEC-KXQOOQHDSA-N
• XLogP: 8.41
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 174271554) is 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid is Cn1nc2nc1-c1cc(ccc1F)Sc1c(F)c(F)c3[nH]ccc3c1CCS(=O)(=O)CC(C)(C)CCC[C@]2(C)c1cccc(CC2(C(=O)O)CC2)c1.

What is the InChIKey of 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is WTYWHUGVVQKKEC-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H41F3N4O4S2/c1-37(2)13-6-14-38(3,24-8-5-7-23(19-24)21-39(15-16-39)36(47)48)35-44-34(46(4)45-35)28-20-25(9-10-29(28)40)51-33-27(12-18-52(49,50)22-37)26-11-17-43-32(26)30(41)31(33)42/h5,7-11,17,19-20,43H,6,12-16,18,21-22H2,1-4H3,(H,47,48)/t38-/m1/s1.

What are the key properties of 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid?

1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 750.91 g/mol, XLogP of 8.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(6R)-21,22,28-trifluoro-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(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174271554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).