benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate

C35H47N3O8 — CID 6607883

About benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate (PubChem CID 6607883) has the molecular formula C35H47N3O8 and a molecular weight of 637.77 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6607883
• Molecular Formula: C35H47N3O8
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.34
• IUPAC Name: benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate
• SMILES: O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O)NCCOCCO
• InChI: InChI=1S/C35H47N3O8/c39-20-22-44-21-19-36-32(40)24-29-15-7-8-16-30(23-27-11-3-1-4-12-27)34(42)45-26-31(38-33(29)41)17-9-10-18-37-35(43)46-25-28-13-5-2-6-14-28/h1-8,11-14,29-31,39H,9-10,15-26H2,(H,36,40)(H,37,43)(H,38,41)/t29-,30-,31+/m1/s1
• InChIKey: PJIKJMFNSUVSMR-OLUZHXLYSA-N
• XLogP: 3.45
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate (CID 6607883) is benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate is O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O)NCCOCCO.

What is the InChIKey of benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate?

The InChIKey is PJIKJMFNSUVSMR-OLUZHXLYSA-N. The full InChI is InChI=1S/C35H47N3O8/c39-20-22-44-21-19-36-32(40)24-29-15-7-8-16-30(23-27-11-3-1-4-12-27)34(42)45-26-31(38-33(29)41)17-9-10-18-37-35(43)46-25-28-13-5-2-6-14-28/h1-8,11-14,29-31,39H,9-10,15-26H2,(H,36,40)(H,37,43)(H,38,41)/t29-,30-,31+/m1/s1.

What are the key properties of benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate has a molecular weight of 637.77 g/mol, XLogP of 3.45, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6607883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).