(2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide

C36H50ClN3O6S — CID 138670325

About (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide

(2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide (PubChem CID 138670325) has the molecular formula C36H50ClN3O6S and a molecular weight of 688.33 g/mol. Its IUPAC name is (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide
• PubChem CID: 138670325
• Molecular Formula: C36H50ClN3O6S
• Molecular Weight: 688.33 g/mol
• Exact Mass: 687.31
• IUPAC Name: (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide
• SMILES: C[C@H](C(=O)N(C)C)[C@@]1(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H50ClN3O6S/c1-23-9-8-17-36(43,24(2)35(42)39(4)5)31-15-12-28(31)21-40-18-7-6-10-26-19-30(37)14-11-29(26)22-46-33-16-13-27(20-32(33)40)34(41)38-47(44,45)25(23)3/h11,13-14,16,19-20,23-25,28,31,43H,6-10,12,15,17-18,21-22H2,1-5H3,(H,38,41)/t23-,24+,25+,28-,31+,36-/m0/s1
• InChIKey: PAEDLENVQCLDAX-GHMWTECFSA-N
• XLogP: 5.81
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.33
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide?

The IUPAC name of (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide (CID 138670325) is (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide?

The canonical SMILES for (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide is C[C@H](C(=O)N(C)C)[C@@]1(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide?

The InChIKey is PAEDLENVQCLDAX-GHMWTECFSA-N. The full InChI is InChI=1S/C36H50ClN3O6S/c1-23-9-8-17-36(43,24(2)35(42)39(4)5)31-15-12-28(31)21-40-18-7-6-10-26-19-30(37)14-11-29(26)22-46-33-16-13-27(20-32(33)40)34(41)38-47(44,45)25(23)3/h11,13-14,16,19-20,23-25,28,31,43H,6-10,12,15,17-18,21-22H2,1-5H3,(H,38,41)/t23-,24+,25+,28-,31+,36-/m0/s1.

What are the key properties of (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide?

(2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide has a molecular weight of 688.33 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 138670325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).