benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate

C29H43N3O7 — CID 6609249

About benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate (PubChem CID 6609249) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6609249
• Molecular Formula: C29H43N3O7
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.31
• IUPAC Name: benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate
• SMILES: C[C@@H](CO)NC(=O)C[C@H]1CC=CCCCCC(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C29H43N3O7/c1-22(19-33)31-26(34)18-24-14-8-3-2-4-9-16-27(35)38-21-25(32-28(24)36)15-10-11-17-30-29(37)39-20-23-12-6-5-7-13-23/h3,5-8,12-13,22,24-25,33H,2,4,9-11,14-21H2,1H3,(H,30,37)(H,31,34)(H,32,36)/t22-,24+,25-/m0/s1
• InChIKey: XGVDPLKQXVPBCA-CAOCKLPOSA-N
• XLogP: 3.13
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate (CID 6609249) is benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate is C[C@@H](CO)NC(=O)C[C@H]1CC=CCCCCC(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

The InChIKey is XGVDPLKQXVPBCA-CAOCKLPOSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-22(19-33)31-26(34)18-24-14-8-3-2-4-9-16-27(35)38-21-25(32-28(24)36)15-10-11-17-30-29(37)39-20-23-12-6-5-7-13-23/h3,5-8,12-13,22,24-25,33H,2,4,9-11,14-21H2,1H3,(H,30,37)(H,31,34)(H,32,36)/t22-,24+,25-/m0/s1.

What are the key properties of benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate has a molecular weight of 545.68 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(3S,6R)-6-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6609249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).