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

C38H45N3O9 — CID 6607874

About benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6607874) has the molecular formula C38H45N3O9 and a molecular weight of 687.79 g/mol. Its IUPAC name is benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6607874
• Molecular Formula: C38H45N3O9
• Molecular Weight: 687.79 g/mol
• Exact Mass: 687.32
• IUPAC Name: benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: O=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)NCCOCCO
• InChI: InChI=1S/C38H45N3O9/c42-20-22-47-21-19-39-35(43)24-31-13-7-8-14-34(41-38(46)50-26-30-11-5-2-6-12-30)37(45)49-27-32(40-36(31)44)23-28-15-17-33(18-16-28)48-25-29-9-3-1-4-10-29/h1-12,15-18,31-32,34,42H,13-14,19-27H2,(H,39,43)(H,40,44)(H,41,46)/t31-,32+,34-/m1/s1
• InChIKey: HKJHFFRJFIJXKY-HWIYEDSRSA-N
• XLogP: 3.61
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.79
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(4-phenylmethoxyphenyl)methyl]-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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6607874) is benzyl N-[(3S,6R,11R)-6-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-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-[(4-phenylmethoxyphenyl)methyl]-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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is O=C(C[C@H]1CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)NCCOCCO.

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

The InChIKey is HKJHFFRJFIJXKY-HWIYEDSRSA-N. The full InChI is InChI=1S/C38H45N3O9/c42-20-22-47-21-19-39-35(43)24-31-13-7-8-14-34(41-38(46)50-26-30-11-5-2-6-12-30)37(45)49-27-32(40-36(31)44)23-28-15-17-33(18-16-28)48-25-29-9-3-1-4-10-29/h1-12,15-18,31-32,34,42H,13-14,19-27H2,(H,39,43)(H,40,44)(H,41,46)/t31-,32+,34-/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-[(4-phenylmethoxyphenyl)methyl]-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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 687.79 g/mol, XLogP of 3.61, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6607874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).