(4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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

C37H47N7O7S — CID 135119284

About (4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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 135119284) has the molecular formula C37H47N7O7S and a molecular weight of 733.89 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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: 135119284
• Molecular Formula: C37H47N7O7S
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.33
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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: CCOc1ccc(C(=O)N2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cc1
• InChI: InChI=1S/C37H47N7O7S/c1-7-51-27-15-13-26(14-16-27)37(50)44-18-17-43(6)36(49)24(5)39-34(48)31(22(2)3)42-32(46)23(4)38-33(47)29-21-52-35(41-29)28(40-30(45)20-44)19-25-11-9-8-10-12-25/h8-16,21-24,28,31H,7,17-20H2,1-6H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t23-,24+,28-,31-/m0/s1
• InChIKey: UGYXRVHSSNZAFA-IZJLGPICSA-N
• XLogP: 2.32
• TPSA: 179.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	2.32
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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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 135119284) is (4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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 CCOc1ccc(C(=O)N2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cc1.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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 UGYXRVHSSNZAFA-IZJLGPICSA-N. The full InChI is InChI=1S/C37H47N7O7S/c1-7-51-27-15-13-26(14-16-27)37(50)44-18-17-43(6)36(49)24(5)39-34(48)31(22(2)3)42-32(46)23(4)38-33(47)29-21-52-35(41-29)28(40-30(45)20-44)19-25-11-9-8-10-12-25/h8-16,21-24,28,31H,7,17-20H2,1-6H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t23-,24+,28-,31-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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 733.89 g/mol, XLogP of 2.32, 6 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-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-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 135119284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).