3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide

C39H42ClN9O4S — CID 130319393

About 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide

3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide (PubChem CID 130319393) has the molecular formula C39H42ClN9O4S and a molecular weight of 768.34 g/mol. Its IUPAC name is 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide.

Molecular Properties

• Compound Name: 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide
• PubChem CID: 130319393
• Molecular Formula: C39H42ClN9O4S
• Molecular Weight: 768.34 g/mol
• Exact Mass: 767.28
• IUPAC Name: 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide
• SMILES: Cc1cc(-c2cc(Cl)c3c(c2)CNC(=O)[C@H](Cc2c[nH]c4ccccc24)N(C)C(=O)[C@H](CN)NC(=O)[C@H](CCC(N)=O)NCc2cccnc2S3)ccn1
• InChI: InChI=1S/C39H42ClN9O4S/c1-22-14-23(11-13-43-22)25-15-27-21-47-37(52)33(17-26-20-45-30-8-4-3-7-28(26)30)49(2)39(53)32(18-41)48-36(51)31(9-10-34(42)50)46-19-24-6-5-12-44-38(24)54-35(27)29(40)16-25/h3-8,11-16,20,31-33,45-46H,9-10,17-19,21,41H2,1-2H3,(H2,42,50)(H,47,52)(H,48,51)/t31-,32-,33-/m0/s1
• InChIKey: GRSBRPGAFSRTQE-ZDCRTTOTSA-N
• XLogP: 3.60
• TPSA: 201.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.34
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide?

The IUPAC name of 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide (CID 130319393) is 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide.

What is the SMILES notation for 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide?

The canonical SMILES for 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide is Cc1cc(-c2cc(Cl)c3c(c2)CNC(=O)[C@H](Cc2c[nH]c4ccccc24)N(C)C(=O)[C@H](CN)NC(=O)[C@H](CCC(N)=O)NCc2cccnc2S3)ccn1.

What is the InChIKey of 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide?

The InChIKey is GRSBRPGAFSRTQE-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H42ClN9O4S/c1-22-14-23(11-13-43-22)25-15-27-21-47-37(52)33(17-26-20-45-30-8-4-3-7-28(26)30)49(2)39(53)32(18-41)48-36(51)31(9-10-34(42)50)46-19-24-6-5-12-44-38(24)54-35(27)29(40)16-25/h3-8,11-16,20,31-33,45-46H,9-10,17-19,21,41H2,1-2H3,(H2,42,50)(H,47,52)(H,48,51)/t31-,32-,33-/m0/s1.

What are the key properties of 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide?

3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide has a molecular weight of 768.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11S,14S,17S)-14-(aminomethyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(2-methyl-4-pyridinyl)-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]propanamide is sourced from PubChem (CID 130319393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).