(4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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

C38H49N7O6S — CID 135091651

About (4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-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 135091651) has the molecular formula C38H49N7O6S and a molecular weight of 731.92 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-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: 135091651
• Molecular Formula: C38H49N7O6S
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.35
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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: Cc1ccc(C)c(CC(=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)c1
• InChI: InChI=1S/C38H49N7O6S/c1-22(2)33-36(50)40-26(6)38(51)44(7)15-16-45(32(47)19-28-17-23(3)13-14-24(28)4)20-31(46)41-29(18-27-11-9-8-10-12-27)37-42-30(21-52-37)35(49)39-25(5)34(48)43-33/h8-14,17,21-22,25-26,29,33H,15-16,18-20H2,1-7H3,(H,39,49)(H,40,50)(H,41,46)(H,43,48)/t25-,26+,29-,33-/m0/s1
• InChIKey: YJBRBKRYIPOCCR-LZECSBKHSA-N
• XLogP: 2.47
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	2.47
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-15-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-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 135091651) is (4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-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 Cc1ccc(C)c(CC(=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)c1.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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 YJBRBKRYIPOCCR-LZECSBKHSA-N. The full InChI is InChI=1S/C38H49N7O6S/c1-22(2)33-36(50)40-26(6)38(51)44(7)15-16-45(32(47)19-28-17-23(3)13-14-24(28)4)20-31(46)41-29(18-27-11-9-8-10-12-27)37-42-30(21-52-37)35(49)39-25(5)34(48)43-33/h8-14,17,21-22,25-26,29,33H,15-16,18-20H2,1-7H3,(H,39,49)(H,40,50)(H,41,46)(H,43,48)/t25-,26+,29-,33-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-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-[2-(2,5-dimethylphenyl)acetyl]-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 731.92 g/mol, XLogP of 2.47, 5 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-15-[2-(2,5-dimethylphenyl)acetyl]-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 135091651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).