2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

About 2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6607677) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
PubChem CID	6607677
Molecular Formula	C30H38N2O5S
Molecular Weight	538.71 g/mol
Exact Mass	538.25
IUPAC Name	2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILES	C[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](CSCc2ccccc2)NC1=O
InChI	InChI=1S/C30H38N2O5S/c1-22(18-33)31-28(34)17-25-14-8-9-15-26(16-23-10-4-2-5-11-23)30(36)37-19-27(32-29(25)35)21-38-20-24-12-6-3-7-13-24/h2-13,22,25-27,33H,14-21H2,1H3,(H,31,34)(H,32,35)/t22-,25-,26+,27-/m1/s1
InChIKey	YASJAQBILVEYPN-DRZCSJLFSA-N
XLogP	3.66
TPSA	104.73 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (CID 6607677) is 2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

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

The canonical SMILES for 2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is C[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](CSCc2ccccc2)NC1=O.

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

The InChIKey is YASJAQBILVEYPN-DRZCSJLFSA-N. The full InChI is InChI=1S/C30H38N2O5S/c1-22(18-33)31-28(34)17-25-14-8-9-15-26(16-23-10-4-2-5-11-23)30(36)37-19-27(32-29(25)35)21-38-20-24-12-6-3-7-13-24/h2-13,22,25-27,33H,14-21H2,1H3,(H,31,34)(H,32,35)/t22-,25-,26+,27-/m1/s1.

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

2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 538.71 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6607677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).