methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate

C39H41F3N4O4S2 — CID 176798576

About methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate

methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate (PubChem CID 176798576) has the molecular formula C39H41F3N4O4S2 and a molecular weight of 750.91 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate
• PubChem CID: 176798576
• Molecular Formula: C39H41F3N4O4S2
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.25
• IUPAC Name: methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate
• SMILES: COC(=O)[C@@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)/C=C\c3c(c(F)c(F)c4[nH]ccc34)Sc3ccc(F)c(c3)-c3nc2nn3C)c1
• InChI: InChI=1S/C39H41F3N4O4S2/c1-23(36(47)50-6)19-24-9-7-10-25(20-24)39(4)16-8-15-38(2,3)22-52(48,49)18-14-28-27-13-17-43-33(27)31(41)32(42)34(28)51-26-11-12-30(40)29(21-26)35-44-37(39)45-46(35)5/h7,9-14,17-18,20-21,23,43H,8,15-16,19,22H2,1-6H3/b18-14-/t23-,39+/m0/s1
• InChIKey: HRHXKZOHUNVJQY-GKBIWXGVSA-N
• XLogP: 8.79
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate (CID 176798576) is methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate is COC(=O)[C@@H](C)Cc1cccc([C@@]2(C)CCCC(C)(C)CS(=O)(=O)/C=C\c3c(c(F)c(F)c4[nH]ccc34)Sc3ccc(F)c(c3)-c3nc2nn3C)c1.

What is the InChIKey of methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate?

The InChIKey is HRHXKZOHUNVJQY-GKBIWXGVSA-N. The full InChI is InChI=1S/C39H41F3N4O4S2/c1-23(36(47)50-6)19-24-9-7-10-25(20-24)39(4)16-8-15-38(2,3)22-52(48,49)18-14-28-27-13-17-43-33(27)31(41)32(42)34(28)51-26-11-12-30(40)29(21-26)35-44-37(39)45-46(35)5/h7,9-14,17-18,20-21,23,43H,8,15-16,19,22H2,1-6H3/b18-14-/t23-,39+/m0/s1.

What are the key properties of methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate?

methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate has a molecular weight of 750.91 g/mol, XLogP of 8.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-methyl-3-[3-[(6R,13E)-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),4,13,15,17,20,22,25(29),26-decaen-6-yl]phenyl]propanoate is sourced from PubChem (CID 176798576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).