benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

C43H52N4O9 — CID 3539751

About benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (PubChem CID 3539751) has the molecular formula C43H52N4O9 and a molecular weight of 768.91 g/mol. Its IUPAC name is benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• PubChem CID: 3539751
• Molecular Formula: C43H52N4O9
• Molecular Weight: 768.91 g/mol
• Exact Mass: 768.37
• IUPAC Name: benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• SMILES: CC(CO)NC(=O)CC1CC=CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(CCCCNC(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C43H52N4O9/c1-29(25-48)45-39(49)24-31-16-6-3-7-22-38(47-43(53)56-28-37-35-20-10-8-18-33(35)34-19-9-11-21-36(34)37)41(51)54-27-32(46-40(31)50)17-12-13-23-44-42(52)55-26-30-14-4-2-5-15-30/h2-6,8-11,14-15,18-21,29,31-32,37-38,48H,7,12-13,16-17,22-28H2,1H3,(H,44,52)(H,45,49)(H,46,50)(H,47,53)
• InChIKey: HZRKUKWKQXCIDE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 181.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.91
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (CID 3539751) is benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is CC(CO)NC(=O)CC1CC=CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(CCCCNC(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The InChIKey is HZRKUKWKQXCIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O9/c1-29(25-48)45-39(49)24-31-16-6-3-7-22-38(47-43(53)56-28-37-35-20-10-8-18-33(35)34-19-9-11-21-36(34)37)41(51)54-27-32(46-40(31)50)17-12-13-23-44-42(52)55-26-30-14-4-2-5-15-30/h2-6,8-11,14-15,18-21,29,31-32,37-38,48H,7,12-13,16-17,22-28H2,1H3,(H,44,52)(H,45,49)(H,46,50)(H,47,53).

What are the key properties of benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate has a molecular weight of 768.91 g/mol, XLogP of 5.26, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[12-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 3539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).