(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

C36H51N7O6S — CID 135103685

About (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (PubChem CID 135103685) has the molecular formula C36H51N7O6S and a molecular weight of 709.91 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

Molecular Properties

• Compound Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• PubChem CID: 135103685
• Molecular Formula: C36H51N7O6S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.36
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C2C(C)(C)C2(C)C)CCN(C)C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C36H51N7O6S/c1-20(2)27-31(47)38-22(4)33(48)42(9)15-16-43(34(49)28-35(5,6)36(28,7)8)18-26(44)39-24(17-23-13-11-10-12-14-23)32-40-25(19-50-32)30(46)37-21(3)29(45)41-27/h10-14,19-22,24,27-28H,15-18H2,1-9H3,(H,37,46)(H,38,47)(H,39,44)(H,41,45)/t21-,22+,24-,27-/m0/s1
• InChIKey: XBVXMEYJZSWFGO-FVJFVQOASA-N
• XLogP: 2.29
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (CID 135103685) is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

What is the SMILES notation for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The canonical SMILES for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C2C(C)(C)C2(C)C)CCN(C)C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The InChIKey is XBVXMEYJZSWFGO-FVJFVQOASA-N. The full InChI is InChI=1S/C36H51N7O6S/c1-20(2)27-31(47)38-22(4)33(48)42(9)15-16-43(34(49)28-35(5,6)36(28,7)8)18-26(44)39-24(17-23-13-11-10-12-14-23)32-40-25(19-50-32)30(46)37-21(3)29(45)41-27/h10-14,19-22,24,27-28H,15-18H2,1-9H3,(H,37,46)(H,38,47)(H,39,44)(H,41,45)/t21-,22+,24-,27-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone has a molecular weight of 709.91 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is sourced from PubChem (CID 135103685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).