(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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

C34H43N7O6S2 — CID 135114333

About (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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 135114333) has the molecular formula C34H43N7O6S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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: 135114333
• Molecular Formula: C34H43N7O6S2
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.27
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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: Cc1ccsc1C(=O)N1CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1
• InChI: InChI=1S/C34H43N7O6S2/c1-19(2)27-31(45)36-22(5)33(46)40(6)13-14-41(34(47)28-20(3)12-15-48-28)17-26(42)37-24(16-23-10-8-7-9-11-23)32-38-25(18-49-32)30(44)35-21(4)29(43)39-27/h7-12,15,18-19,21-22,24,27H,13-14,16-17H2,1-6H3,(H,35,44)(H,36,45)(H,37,42)(H,39,43)/t21-,22+,24-,27-/m0/s1
• InChIKey: GHHAJMSOKWFDGD-FVJFVQOASA-N
• XLogP: 2.29
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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 135114333) is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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 Cc1ccsc1C(=O)N1CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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 GHHAJMSOKWFDGD-FVJFVQOASA-N. The full InChI is InChI=1S/C34H43N7O6S2/c1-19(2)27-31(45)36-22(5)33(46)40(6)13-14-41(34(47)28-20(3)12-15-48-28)17-26(42)37-24(16-23-10-8-7-9-11-23)32-38-25(18-49-32)30(44)35-21(4)29(43)39-27/h7-12,15,18-19,21-22,24,27H,13-14,16-17H2,1-6H3,(H,35,44)(H,36,45)(H,37,42)(H,39,43)/t21-,22+,24-,27-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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 709.90 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-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 135114333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).