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

C27H39N3O8 — CID 6607866

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

benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6607866) has the molecular formula C27H39N3O8 and a molecular weight of 533.62 g/mol. Its IUPAC name is benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6607866
• Molecular Formula: C27H39N3O8
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.27
• IUPAC Name: benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: CC(C)[C@H]1COC(=O)[C@H](NC(=O)OCc2ccccc2)CC=CC[C@H](CC(=O)NCCOCCO)C(=O)N1
• InChI: InChI=1S/C27H39N3O8/c1-19(2)23-18-37-26(34)22(30-27(35)38-17-20-8-4-3-5-9-20)11-7-6-10-21(25(33)29-23)16-24(32)28-12-14-36-15-13-31/h3-9,19,21-23,31H,10-18H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)/t21-,22-,23-/m1/s1
• InChIKey: RRMFWRWMQMHKPJ-DNVJHFABSA-N
• XLogP: 1.45
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	1.45
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-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6607866) is benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

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

The canonical SMILES for benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is CC(C)[C@H]1COC(=O)[C@H](NC(=O)OCc2ccccc2)CC=CC[C@H](CC(=O)NCCOCCO)C(=O)N1.

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

The InChIKey is RRMFWRWMQMHKPJ-DNVJHFABSA-N. The full InChI is InChI=1S/C27H39N3O8/c1-19(2)23-18-37-26(34)22(30-27(35)38-17-20-8-4-3-5-9-20)11-7-6-10-21(25(33)29-23)16-24(32)28-12-14-36-15-13-31/h3-9,19,21-23,31H,10-18H2,1-2H3,(H,28,32)(H,29,33)(H,30,35)/t21-,22-,23-/m1/s1.

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

benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 533.62 g/mol, XLogP of 1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6607866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).