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

C40H49N3O7 — CID 6607794

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

benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate (PubChem CID 6607794) has the molecular formula C40H49N3O7 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate
• PubChem CID: 6607794
• Molecular Formula: C40H49N3O7
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.36
• IUPAC Name: benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate
• SMILES: O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@H](CCCCNC(=O)OCc2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C40H49N3O7/c44-27-36(25-31-16-6-2-7-17-31)42-37(45)26-33-20-10-11-21-34(24-30-14-4-1-5-15-30)39(47)49-29-35(43-38(33)46)22-12-13-23-41-40(48)50-28-32-18-8-3-9-19-32/h1-11,14-19,33-36,44H,12-13,20-29H2,(H,41,48)(H,42,45)(H,43,46)/t33-,34-,35+,36-/m1/s1
• InChIKey: MXZCJSOAKHYPQZ-PEDCNLCOSA-N
• XLogP: 5.05
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	5.05
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,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate (CID 6607794) is benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate.

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

The canonical SMILES for benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate is O=C(C[C@H]1CC=CC[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,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate?

The InChIKey is MXZCJSOAKHYPQZ-PEDCNLCOSA-N. The full InChI is InChI=1S/C40H49N3O7/c44-27-36(25-31-16-6-2-7-17-31)42-37(45)26-33-20-10-11-21-34(24-30-14-4-1-5-15-30)39(47)49-29-35(43-38(33)46)22-12-13-23-41-40(48)50-28-32-18-8-3-9-19-32/h1-11,14-19,33-36,44H,12-13,20-29H2,(H,41,48)(H,42,45)(H,43,46)/t33-,34-,35+,36-/m1/s1.

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

benzyl N-[4-[(3S,6R,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 5.05, 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,11R)-11-benzyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-3-yl]butyl]carbamate is sourced from PubChem (CID 6607794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).