2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide

C32H34Cl2N8O4S — CID 129098562

About 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide

2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide (PubChem CID 129098562) has the molecular formula C32H34Cl2N8O4S and a molecular weight of 697.65 g/mol. Its IUPAC name is 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide
• PubChem CID: 129098562
• Molecular Formula: C32H34Cl2N8O4S
• Molecular Weight: 697.65 g/mol
• Exact Mass: 696.18
• IUPAC Name: 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide
• SMILES: CN1C(=O)[C@H](CN)NC(=O)[C@H](CC(N)=O)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H34Cl2N8O4S/c1-42-26(10-18-15-38-23-7-3-2-6-21(18)23)30(45)40-16-19-9-20(33)11-22(34)28(19)47-31-17(5-4-8-37-31)14-39-24(12-27(36)43)29(44)41-25(13-35)32(42)46/h2-9,11,15,24-26,38-39H,10,12-14,16,35H2,1H3,(H2,36,43)(H,40,45)(H,41,44)/t24-,25-,26-/m0/s1
• InChIKey: JXRSODPHYDDTLY-GSDHBNRESA-N
• XLogP: 2.50
• TPSA: 188.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.65
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide?

The IUPAC name of 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide (CID 129098562) is 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide.

What is the SMILES notation for 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide?

The canonical SMILES for 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide is CN1C(=O)[C@H](CN)NC(=O)[C@H](CC(N)=O)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide?

The InChIKey is JXRSODPHYDDTLY-GSDHBNRESA-N. The full InChI is InChI=1S/C32H34Cl2N8O4S/c1-42-26(10-18-15-38-23-7-3-2-6-21(18)23)30(45)40-16-19-9-20(33)11-22(34)28(19)47-31-17(5-4-8-37-31)14-39-24(12-27(36)43)29(44)41-25(13-35)32(42)46/h2-9,11,15,24-26,38-39H,10,12-14,16,35H2,1H3,(H2,36,43)(H,40,45)(H,41,44)/t24-,25-,26-/m0/s1.

What are the key properties of 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide?

2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide has a molecular weight of 697.65 g/mol, XLogP of 2.50, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11S,14S,17S)-14-(aminomethyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaen-11-yl]acetamide is sourced from PubChem (CID 129098562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).