(1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene

C44H42N4S2 — CID 167004228

About (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene

(1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene (PubChem CID 167004228) has the molecular formula C44H42N4S2 and a molecular weight of 690.98 g/mol. Its IUPAC name is (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene.

Molecular Properties

• Compound Name: (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene
• PubChem CID: 167004228
• Molecular Formula: C44H42N4S2
• Molecular Weight: 690.98 g/mol
• Exact Mass: 690.29
• IUPAC Name: (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene
• SMILES: CC1(C)CC2=C3C(=C4CCc5ccccc5[C@@]3(C4)c3sc(CC4(C)CC5=C6C(=C7CCc8ccccc8C6(C7)c6scnc6N5)C4)nc3N2)C1
• InChI: InChI=1S/C44H42N4S2/c1-41(2)18-28-26-14-12-25-9-5-7-11-31(25)44(17-26)35(28)32(20-41)47-40-38(44)50-34(48-40)22-42(3)19-29-27-15-13-24-8-4-6-10-30(24)43(16-27)36(29)33(21-42)46-39-37(43)49-23-45-39/h4-11,23,46-47H,12-22H2,1-3H3/t42?,43?,44-/m1/s1
• InChIKey: IDHIUAUUDVFIRV-JLITXCKKSA-N
• XLogP: 10.69
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.98
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene?

The IUPAC name of (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene (CID 167004228) is (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene.

What is the SMILES notation for (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene?

The canonical SMILES for (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene is CC1(C)CC2=C3C(=C4CCc5ccccc5[C@@]3(C4)c3sc(CC4(C)CC5=C6C(=C7CCc8ccccc8C6(C7)c6scnc6N5)C4)nc3N2)C1.

What is the InChIKey of (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene?

The InChIKey is IDHIUAUUDVFIRV-JLITXCKKSA-N. The full InChI is InChI=1S/C44H42N4S2/c1-41(2)18-28-26-14-12-25-9-5-7-11-31(25)44(17-26)35(28)32(20-41)47-40-38(44)50-34(48-40)22-42(3)19-29-27-15-13-24-8-4-6-10-30(24)43(16-27)36(29)33(21-42)46-39-37(43)49-23-45-39/h4-11,23,46-47H,12-22H2,1-3H3/t42?,43?,44-/m1/s1.

What are the key properties of (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene?

(1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene has a molecular weight of 690.98 g/mol, XLogP of 10.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-10,10-dimethyl-4-[(10-methyl-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaen-10-yl)methyl]-3-thia-5,7-diazahexacyclo[10.9.1.11,13.02,6.08,22.016,21]tricosa-2(6),4,8(22),12,16,18,20-heptaene is sourced from PubChem (CID 167004228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).