acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

C34H43N5O8 — CID 154923740

About acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione

acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (PubChem CID 154923740) has the molecular formula C34H43N5O8 and a molecular weight of 649.75 g/mol. Its IUPAC name is acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

Molecular Properties

• Compound Name: acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
• PubChem CID: 154923740
• Molecular Formula: C34H43N5O8
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.31
• IUPAC Name: acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
• SMILES: CC(=O)O.COc1ccc2cc1OCCCN(C(=O)[C@H]1CCCNC1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C
• InChI: InChI=1S/C32H39N5O6.C2H4O2/c1-21-26-19-34-30(39)25(16-22-8-4-3-5-9-22)35-29(38)20-37(32(40)24-10-6-13-33-18-24)14-7-15-42-28-17-23(31(36-26)43-21)11-12-27(28)41-2;1-2(3)4/h3-5,8-9,11-12,17,24-25,33H,6-7,10,13-16,18-20H2,1-2H3,(H,34,39)(H,35,38);1H3,(H,3,4)/t24-,25+;/m0./s1
• InChIKey: SMINRNYVEMRXKB-CLSOAGJSSA-N
• XLogP: 2.70
• TPSA: 172.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

The IUPAC name of acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione (CID 154923740) is acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione.

What is the SMILES notation for acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

The canonical SMILES for acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is CC(=O)O.COc1ccc2cc1OCCCN(C(=O)[C@H]1CCCNC1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C.

What is the InChIKey of acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

The InChIKey is SMINRNYVEMRXKB-CLSOAGJSSA-N. The full InChI is InChI=1S/C32H39N5O6.C2H4O2/c1-21-26-19-34-30(39)25(16-22-8-4-3-5-9-22)35-29(38)20-37(32(40)24-10-6-13-33-18-24)14-7-15-42-28-17-23(31(36-26)43-21)11-12-27(28)41-2;1-2(3)4/h3-5,8-9,11-12,17,24-25,33H,6-7,10,13-16,18-20H2,1-2H3,(H,34,39)(H,35,38);1H3,(H,3,4)/t24-,25+;/m0./s1.

What are the key properties of acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione?

acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione has a molecular weight of 649.75 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(9R)-9-benzyl-19-methoxy-4-methyl-13-[(3S)-piperidine-3-carbonyl]-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione is sourced from PubChem (CID 154923740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).