(18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one

C34H40N6O3S — CID 165372680

About (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one

(18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one (PubChem CID 165372680) has the molecular formula C34H40N6O3S and a molecular weight of 612.80 g/mol. Its IUPAC name is (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one.

Molecular Properties

• Compound Name: (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one
• PubChem CID: 165372680
• Molecular Formula: C34H40N6O3S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.29
• IUPAC Name: (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one
• SMILES: Cc1ccc2cc3c(nc2c1)N1C[C@@H](CC[C@@H](c2cc(C(C)(C)C)ccn2)Nc2cccc(n2)S(=O)(=O)NC3=O)CC1(C)C
• InChI: InChI=1S/C34H40N6O3S/c1-21-10-12-23-17-25-31(37-27(23)16-21)40-20-22(19-34(40,5)6)11-13-26(28-18-24(14-15-35-28)33(2,3)4)36-29-8-7-9-30(38-29)44(42,43)39-32(25)41/h7-10,12,14-18,22,26H,11,13,19-20H2,1-6H3,(H,36,38)(H,39,41)/t22-,26-/m0/s1
• InChIKey: BFEOPGRYWSJMRG-NVQXNPDNSA-N
• XLogP: 6.30
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one?

The IUPAC name of (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one (CID 165372680) is (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one.

What is the SMILES notation for (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one?

The canonical SMILES for (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one is Cc1ccc2cc3c(nc2c1)N1C[C@@H](CC[C@@H](c2cc(C(C)(C)C)ccn2)Nc2cccc(n2)S(=O)(=O)NC3=O)CC1(C)C.

What is the InChIKey of (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one?

The InChIKey is BFEOPGRYWSJMRG-NVQXNPDNSA-N. The full InChI is InChI=1S/C34H40N6O3S/c1-21-10-12-23-17-25-31(37-27(23)16-21)40-20-22(19-34(40,5)6)11-13-26(28-18-24(14-15-35-28)33(2,3)4)36-29-8-7-9-30(38-29)44(42,43)39-32(25)41/h7-10,12,14-18,22,26H,11,13,19-20H2,1-6H3,(H,36,38)(H,39,41)/t22-,26-/m0/s1.

What are the key properties of (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one?

(18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one has a molecular weight of 612.80 g/mol, XLogP of 6.30, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21S)-21-(4-tert-butyl-2-pyridinyl)-10,16,16-trimethyl-2,2-dioxo-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,8,10,12,23(27),24-octaen-4-one is sourced from PubChem (CID 165372680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).