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

C32H39N3O7 — CID 6607945

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

benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6607945) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6607945
• Molecular Formula: C32H39N3O7
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.28
• IUPAC Name: benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: O=C(N[C@@H]1CC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCc1ccccc1
• InChI: InChI=1S/C32H39N3O7/c36-20-27-15-9-17-35(27)29(37)19-25-14-7-8-16-28(34-32(40)42-21-24-12-5-2-6-13-24)31(39)41-22-26(33-30(25)38)18-23-10-3-1-4-11-23/h1-8,10-13,25-28,36H,9,14-22H2,(H,33,38)(H,34,40)/t25-,26+,27+,28-/m1/s1
• InChIKey: KZVHGRXBWKGJDG-WXIAYYLYSA-N
• XLogP: 2.89
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6607945) is benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

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

The canonical SMILES for benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is O=C(N[C@@H]1CC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCc1ccccc1.

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

The InChIKey is KZVHGRXBWKGJDG-WXIAYYLYSA-N. The full InChI is InChI=1S/C32H39N3O7/c36-20-27-15-9-17-35(27)29(37)19-25-14-7-8-16-28(34-32(40)42-21-24-12-5-2-6-13-24)31(39)41-22-26(33-30(25)38)18-23-10-3-1-4-11-23/h1-8,10-13,25-28,36H,9,14-22H2,(H,33,38)(H,34,40)/t25-,26+,27+,28-/m1/s1.

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

benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 577.68 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3S,6R,11R)-3-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6607945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).