benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C35H39N3O7 — CID 6608449

About benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6608449) has the molecular formula C35H39N3O7 and a molecular weight of 613.71 g/mol. Its IUPAC name is benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6608449
• Molecular Formula: C35H39N3O7
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.28
• IUPAC Name: benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCc1ccccc1
• InChI: InChI=1S/C35H39N3O7/c39-21-20-38(24-26-12-4-1-5-13-26)32(40)22-29-18-10-11-19-30(37-35(43)44-25-27-14-6-2-7-15-27)34(42)45-31(23-36-33(29)41)28-16-8-3-9-17-28/h1-17,29-31,39H,18-25H2,(H,36,41)(H,37,43)/t29-,30-,31-/m1/s1
• InChIKey: KORWPHSGRMQOKI-JFHPUIQFSA-N
• XLogP: 4.06
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.06
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 N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6608449) is benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@H](c2ccccc2)OC1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The InChIKey is KORWPHSGRMQOKI-JFHPUIQFSA-N. The full InChI is InChI=1S/C35H39N3O7/c39-21-20-38(24-26-12-4-1-5-13-26)32(40)22-29-18-10-11-19-30(37-35(43)44-25-27-14-6-2-7-15-27)34(42)45-31(23-36-33(29)41)28-16-8-3-9-17-28/h1-17,29-31,39H,18-25H2,(H,36,41)(H,37,43)/t29-,30-,31-/m1/s1.

What are the key properties of benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 613.71 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,6R,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6608449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).