benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

C41H51N3O7 — CID 6608674

About benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate

benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (PubChem CID 6608674) has the molecular formula C41H51N3O7 and a molecular weight of 697.87 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6608674
• Molecular Formula: C41H51N3O7
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.37
• IUPAC Name: benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate
• SMILES: O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C41H51N3O7/c45-28-37(26-32-17-7-2-8-18-32)43-38(46)27-34-21-11-4-12-22-35(25-31-15-5-1-6-16-31)40(48)50-30-36(44-39(34)47)23-13-14-24-42-41(49)51-29-33-19-9-3-10-20-33/h1-11,15-20,34-37,45H,12-14,21-30H2,(H,42,49)(H,43,46)(H,44,47)/t34-,35-,36+,37+/m1/s1
• InChIKey: MYXOAZUYJKAEMQ-MDOFDWFASA-N
• XLogP: 5.44
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	5.44
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,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate (CID 6608674) is benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is O=C(C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

The InChIKey is MYXOAZUYJKAEMQ-MDOFDWFASA-N. The full InChI is InChI=1S/C41H51N3O7/c45-28-37(26-32-17-7-2-8-18-32)43-38(46)27-34-21-11-4-12-22-35(25-31-15-5-1-6-16-31)40(48)50-30-36(44-39(34)47)23-13-14-24-42-41(49)51-29-33-19-9-3-10-20-33/h1-11,15-20,34-37,45H,12-14,21-30H2,(H,42,49)(H,43,46)(H,44,47)/t34-,35-,36+,37+/m1/s1.

What are the key properties of benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate?

benzyl N-[4-[(3S,6R,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate has a molecular weight of 697.87 g/mol, XLogP of 5.44, 15 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,12R)-12-benzyl-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6608674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).