(4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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

C38H45ClN8O5S — CID 135098103

About (4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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-[(6-chloroquinolin-2-yl)methyl]-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 135098103) has the molecular formula C38H45ClN8O5S and a molecular weight of 761.35 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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-[(6-chloroquinolin-2-yl)methyl]-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: 135098103
• Molecular Formula: C38H45ClN8O5S
• Molecular Weight: 761.35 g/mol
• Exact Mass: 760.29
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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(Cc2ccc3cc(Cl)ccc3n2)CCN(C)C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C38H45ClN8O5S/c1-22(2)33-36(51)41-24(4)38(52)46(5)15-16-47(19-28-13-11-26-18-27(39)12-14-29(26)42-28)20-32(48)43-30(17-25-9-7-6-8-10-25)37-44-31(21-53-37)35(50)40-23(3)34(49)45-33/h6-14,18,21-24,30,33H,15-17,19-20H2,1-5H3,(H,40,50)(H,41,51)(H,43,48)(H,45,49)/t23-,24+,30-,33-/m0/s1
• InChIKey: FFVZKNXBNJRHFU-VQODHXCYSA-N
• XLogP: 3.48
• TPSA: 165.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.35
LogP ≤ 5	3.48
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-[(6-chloroquinolin-2-yl)methyl]-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-[(6-chloroquinolin-2-yl)methyl]-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 135098103) is (4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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-[(6-chloroquinolin-2-yl)methyl]-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-[(6-chloroquinolin-2-yl)methyl]-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(Cc2ccc3cc(Cl)ccc3n2)CCN(C)C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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 FFVZKNXBNJRHFU-VQODHXCYSA-N. The full InChI is InChI=1S/C38H45ClN8O5S/c1-22(2)33-36(51)41-24(4)38(52)46(5)15-16-47(19-28-13-11-26-18-27(39)12-14-29(26)42-28)20-32(48)43-30(17-25-9-7-6-8-10-25)37-44-31(21-53-37)35(50)40-23(3)34(49)45-33/h6-14,18,21-24,30,33H,15-17,19-20H2,1-5H3,(H,40,50)(H,41,51)(H,43,48)(H,45,49)/t23-,24+,30-,33-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-[(6-chloroquinolin-2-yl)methyl]-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-[(6-chloroquinolin-2-yl)methyl]-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 761.35 g/mol, XLogP of 3.48, 5 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-[(6-chloroquinolin-2-yl)methyl]-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 135098103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).