benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate

C33H40N2O7 — CID 6607926

About benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate

benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate (PubChem CID 6607926) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
• PubChem CID: 6607926
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
• SMILES: O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@H](C(=O)OCc2ccccc2)NC1=O)NC1(CO)CCCC1
• InChI: InChI=1S/C33H40N2O7/c36-23-33(17-9-10-18-33)35-29(37)20-26-15-7-8-16-27(19-24-11-3-1-4-12-24)31(39)42-22-28(34-30(26)38)32(40)41-21-25-13-5-2-6-14-25/h1-8,11-14,26-28,36H,9-10,15-23H2,(H,34,38)(H,35,37)/t26-,27-,28-/m1/s1
• InChIKey: UVQITAMCRFDQIV-JCYYIGJDSA-N
• XLogP: 3.39
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?

The IUPAC name of benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate (CID 6607926) is benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate.

What is the SMILES notation for benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?

The canonical SMILES for benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate is O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@H](C(=O)OCc2ccccc2)NC1=O)NC1(CO)CCCC1.

What is the InChIKey of benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?

The InChIKey is UVQITAMCRFDQIV-JCYYIGJDSA-N. The full InChI is InChI=1S/C33H40N2O7/c36-23-33(17-9-10-18-33)35-29(37)20-26-15-7-8-16-27(19-24-11-3-1-4-12-24)31(39)42-22-28(34-30(26)38)32(40)41-21-25-13-5-2-6-14-25/h1-8,11-14,26-28,36H,9-10,15-23H2,(H,34,38)(H,35,37)/t26-,27-,28-/m1/s1.

What are the key properties of benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?

benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,6R,11R)-11-benzyl-6-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate is sourced from PubChem (CID 6607926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).