(2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

C35H43N7O5S2 — CID 162934846

About (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

(2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone (PubChem CID 162934846) has the molecular formula C35H43N7O5S2 and a molecular weight of 705.91 g/mol. Its IUPAC name is (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone.

Molecular Properties

• Compound Name: (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
• PubChem CID: 162934846
• Molecular Formula: C35H43N7O5S2
• Molecular Weight: 705.91 g/mol
• Exact Mass: 705.28
• IUPAC Name: (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
• SMILES: CC[C@H](C)[C@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc1n2
• InChI: InChI=1S/C35H43N7O5S2/c1-6-19(4)27-34-38-23(16-49-34)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)39-26(18(2)3)33-37-24(17-48-33)30(44)40-27/h7-9,11-12,16-20,22,25-28H,6,10,13-15H2,1-5H3,(H,36,43)(H,39,45)(H,40,44)/t19-,20+,22-,25+,26-,27+,28-/m0/s1
• InChIKey: JQFURXDLANWKPX-UEGQUZLNSA-N
• XLogP: 4.46
• TPSA: 154.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.91
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone?

The IUPAC name of (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone (CID 162934846) is (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone.

What is the SMILES notation for (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone?

The canonical SMILES for (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone is CC[C@H](C)[C@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.

What is the InChIKey of (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone?

The InChIKey is JQFURXDLANWKPX-UEGQUZLNSA-N. The full InChI is InChI=1S/C35H43N7O5S2/c1-6-19(4)27-34-38-23(16-49-34)29(43)36-22(15-21-11-8-7-9-12-21)35(46)42-14-10-13-25(42)32-41-28(20(5)47-32)31(45)39-26(18(2)3)33-37-24(17-48-33)30(44)40-27/h7-9,11-12,16-20,22,25-28H,6,10,13-15H2,1-5H3,(H,36,43)(H,39,45)(H,40,44)/t19-,20+,22-,25+,26-,27+,28-/m0/s1.

What are the key properties of (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone?

(2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone has a molecular weight of 705.91 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8S,15R,22S,25S,26R)-8-benzyl-15-[(2S)-butan-2-yl]-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone is sourced from PubChem (CID 162934846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).