(4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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

C38H46FN7O6S — CID 135098905

About (4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 135098905) has the molecular formula C38H46FN7O6S and a molecular weight of 747.89 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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: 135098905
• Molecular Formula: C38H46FN7O6S
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.32
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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: CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C2(c3ccccc3F)CC2)CCN(C)C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C38H46FN7O6S/c1-22(2)31-34(50)41-24(4)36(51)45(5)17-18-46(37(52)38(15-16-38)26-13-9-10-14-27(26)39)20-30(47)42-28(19-25-11-7-6-8-12-25)35-43-29(21-53-35)33(49)40-23(3)32(48)44-31/h6-14,21-24,28,31H,15-20H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t23-,24+,28-,31-/m0/s1
• InChIKey: DWHYDHQUUOKHMK-IZJLGPICSA-N
• XLogP: 2.48
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	2.48
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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 135098905) is (4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C2(c3ccccc3F)CC2)CCN(C)C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 DWHYDHQUUOKHMK-IZJLGPICSA-N. The full InChI is InChI=1S/C38H46FN7O6S/c1-22(2)31-34(50)41-24(4)36(51)45(5)17-18-46(37(52)38(15-16-38)26-13-9-10-14-27(26)39)20-30(47)42-28(19-25-11-7-6-8-12-25)35-43-29(21-53-35)33(49)40-23(3)32(48)44-31/h6-14,21-24,28,31H,15-20H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t23-,24+,28-,31-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 747.89 g/mol, XLogP of 2.48, 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-[1-(2-fluorophenyl)cyclopropanecarbonyl]-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 135098905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).