dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate

C26H32N2O10 — CID 102095398

About dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate

dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate (PubChem CID 102095398) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate
• PubChem CID: 102095398
• Molecular Formula: C26H32N2O10
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.21
• IUPAC Name: dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate
• SMILES: COC(=O)C[C@@H](C(=O)OC)N(C(C)=O)C1=C(N2CCOCCOCCOCC2)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H32N2O10/c1-17(29)28(20(26(33)35-3)16-21(30)34-2)23-22(24(31)18-6-4-5-7-19(18)25(23)32)27-8-10-36-12-14-38-15-13-37-11-9-27/h4-7,20H,8-16H2,1-3H3/t20-/m0/s1
• InChIKey: BVGGZTUJKPFIAU-FQEVSTJZSA-N
• XLogP: 0.60
• TPSA: 137.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate?

The IUPAC name of dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate (CID 102095398) is dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate.

What is the SMILES notation for dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate?

The canonical SMILES for dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate is COC(=O)C[C@@H](C(=O)OC)N(C(C)=O)C1=C(N2CCOCCOCCOCC2)C(=O)c2ccccc2C1=O.

What is the InChIKey of dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate?

The InChIKey is BVGGZTUJKPFIAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N2O10/c1-17(29)28(20(26(33)35-3)16-21(30)34-2)23-22(24(31)18-6-4-5-7-19(18)25(23)32)27-8-10-36-12-14-38-15-13-37-11-9-27/h4-7,20H,8-16H2,1-3H3/t20-/m0/s1.

What are the key properties of dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate?

dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate has a molecular weight of 532.55 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[acetyl-[1,4-dioxo-3-(1,4,7-trioxa-10-azacyclododec-10-yl)naphthalen-2-yl]amino]butanedioate is sourced from PubChem (CID 102095398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).