benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C31H39N3O8 — CID 6608345

About benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6608345) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6608345
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: COC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@@H](C)CO)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C31H39N3O8/c1-21(18-35)32-27(36)17-24-15-9-10-16-25(34-31(39)41-19-22-11-5-3-6-12-22)30(38)42-28(23-13-7-4-8-14-23)26(20-40-2)33-29(24)37/h3-14,21,24-26,28,35H,15-20H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)/t21-,24+,25+,26-,28-/m0/s1
• InChIKey: XZJLGXSZTKNPPA-KRDNNSTISA-N
• XLogP: 2.55
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6608345) is benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is COC[C@@H]1NC(=O)[C@@H](CC(=O)N[C@@H](C)CO)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1.

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

The InChIKey is XZJLGXSZTKNPPA-KRDNNSTISA-N. The full InChI is InChI=1S/C31H39N3O8/c1-21(18-35)32-27(36)17-24-15-9-10-16-25(34-31(39)41-19-22-11-5-3-6-12-22)30(38)42-28(23-13-7-4-8-14-23)26(20-40-2)33-29(24)37/h3-14,21,24-26,28,35H,15-20H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)/t21-,24+,25+,26-,28-/m0/s1.

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

benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 581.67 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3S,6R,11R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6608345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).