(4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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

C35H43Cl2N7O5S — CID 135093670

About (4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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 135093670) has the molecular formula C35H43Cl2N7O5S and a molecular weight of 744.75 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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: 135093670
• Molecular Formula: C35H43Cl2N7O5S
• Molecular Weight: 744.75 g/mol
• Exact Mass: 743.24
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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(Cc2cc(Cl)ccc2Cl)CCN(C)C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C35H43Cl2N7O5S/c1-20(2)30-33(48)39-22(4)35(49)43(5)13-14-44(17-24-16-25(36)11-12-26(24)37)18-29(45)40-27(15-23-9-7-6-8-10-23)34-41-28(19-50-34)32(47)38-21(3)31(46)42-30/h6-12,16,19-22,27,30H,13-15,17-18H2,1-5H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t21-,22+,27-,30-/m0/s1
• InChIKey: FUZNHTPHILFSBB-XFOUTTHBSA-N
• XLogP: 3.59
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	3.59
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-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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 135093670) is (4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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(Cc2cc(Cl)ccc2Cl)CCN(C)C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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 FUZNHTPHILFSBB-XFOUTTHBSA-N. The full InChI is InChI=1S/C35H43Cl2N7O5S/c1-20(2)30-33(48)39-22(4)35(49)43(5)13-14-44(17-24-16-25(36)11-12-26(24)37)18-29(45)40-27(15-23-9-7-6-8-10-23)34-41-28(19-50-34)32(47)38-21(3)31(46)42-30/h6-12,16,19-22,27,30H,13-15,17-18H2,1-5H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t21-,22+,27-,30-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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 744.75 g/mol, XLogP of 3.59, 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-[(2,5-dichlorophenyl)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 135093670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).