2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid

C34H46ClN3O7S — CID 166674367

About 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid

2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid (PubChem CID 166674367) has the molecular formula C34H46ClN3O7S and a molecular weight of 676.28 g/mol. Its IUPAC name is 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid
• PubChem CID: 166674367
• Molecular Formula: C34H46ClN3O7S
• Molecular Weight: 676.28 g/mol
• Exact Mass: 675.27
• IUPAC Name: 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid
• SMILES: C[C@@H]1[C@@H](C)C[C@@H](N(C)CC(=O)O)C[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C34H46ClN3O7S/c1-21-14-28(37(3)19-33(40)41)17-31(39)29-11-8-25(29)18-38-13-5-4-6-23-15-27(35)10-7-26(23)20-45-32-12-9-24(16-30(32)38)34(42)36-46(43,44)22(21)2/h7,9-10,12,15-16,21-22,25,28-29,31,39H,4-6,8,11,13-14,17-20H2,1-3H3,(H,36,42)(H,40,41)/t21-,22+,25-,28+,29+,31-/m0/s1
• InChIKey: NRQAVZWOWCATKB-ZYULCOKSSA-N
• XLogP: 4.71
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.28
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid?

The IUPAC name of 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid (CID 166674367) is 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid is C[C@@H]1[C@@H](C)C[C@@H](N(C)CC(=O)O)C[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid?

The InChIKey is NRQAVZWOWCATKB-ZYULCOKSSA-N. The full InChI is InChI=1S/C34H46ClN3O7S/c1-21-14-28(37(3)19-33(40)41)17-31(39)29-11-8-25(29)18-38-13-5-4-6-23-15-27(35)10-7-26(23)20-45-32-12-9-24(16-30(32)38)34(42)36-46(43,44)22(21)2/h7,9-10,12,15-16,21-22,25,28-29,31,39H,4-6,8,11,13-14,17-20H2,1-3H3,(H,36,42)(H,40,41)/t21-,22+,25-,28+,29+,31-/m0/s1.

What are the key properties of 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid?

2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid has a molecular weight of 676.28 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(19R,22R,23S,25R,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-25-yl]-methylamino]acetic acid is sourced from PubChem (CID 166674367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).