(4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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

C39H44ClN7O7S — CID 135112635

About (4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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-[5-(2-chlorophenyl)furan-2-carbonyl]-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 135112635) has the molecular formula C39H44ClN7O7S and a molecular weight of 790.34 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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-[5-(2-chlorophenyl)furan-2-carbonyl]-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: 135112635
• Molecular Formula: C39H44ClN7O7S
• Molecular Weight: 790.34 g/mol
• Exact Mass: 789.27
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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)c2ccc(-c3ccccc3Cl)o2)CCN(C)C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C39H44ClN7O7S/c1-22(2)33-36(51)42-24(4)38(52)46(5)17-18-47(39(53)31-16-15-30(54-31)26-13-9-10-14-27(26)40)20-32(48)43-28(19-25-11-7-6-8-12-25)37-44-29(21-55-37)35(50)41-23(3)34(49)45-33/h6-16,21-24,28,33H,17-20H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t23-,24+,28-,33-/m0/s1
• InChIKey: NGEWPOXHEBAIJV-KFBGVAQWSA-N
• XLogP: 3.83
• TPSA: 183.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.34
LogP ≤ 5	3.83
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-[5-(2-chlorophenyl)furan-2-carbonyl]-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-[5-(2-chlorophenyl)furan-2-carbonyl]-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 135112635) is (4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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-[5-(2-chlorophenyl)furan-2-carbonyl]-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-[5-(2-chlorophenyl)furan-2-carbonyl]-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)c2ccc(-c3ccccc3Cl)o2)CCN(C)C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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 NGEWPOXHEBAIJV-KFBGVAQWSA-N. The full InChI is InChI=1S/C39H44ClN7O7S/c1-22(2)33-36(51)42-24(4)38(52)46(5)17-18-47(39(53)31-16-15-30(54-31)26-13-9-10-14-27(26)40)20-32(48)43-28(19-25-11-7-6-8-12-25)37-44-29(21-55-37)35(50)41-23(3)34(49)45-33/h6-16,21-24,28,33H,17-20H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t23-,24+,28-,33-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-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-[5-(2-chlorophenyl)furan-2-carbonyl]-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 790.34 g/mol, XLogP of 3.83, 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-[5-(2-chlorophenyl)furan-2-carbonyl]-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 135112635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).