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

C29H42N2O5 — CID 6607894

IUPAC2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESCC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)NC2(CO)CCCC2)C(=O)N1
InChIInChI=1S/C29H42N2O5/c1-28(2,3)24-19-36-27(35)23(17-21-11-5-4-6-12-21)14-8-7-13-22(26(34)30-24)18-25(33)31-29(20-32)15-9-10-16-29/h4-8,11-12,22-24,32H,9-10,13-20H2,1-3H3,(H,30,34)(H,31,33)/t22-,23-,24-/m1/s1
InChIKeyDSXLYDDSGQRBJQ-WXFUMESZSA-N
MW498.66 g/mol
LogP3.70
Rot. Bonds6

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

2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 6607894) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID6607894
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC Name2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILESCC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)NC2(CO)CCCC2)C(=O)N1
InChIInChI=1S/C29H42N2O5/c1-28(2,3)24-19-36-27(35)23(17-21-11-5-4-6-12-21)14-8-7-13-22(26(34)30-24)18-25(33)31-29(20-32)15-9-10-16-29/h4-8,11-12,22-24,32H,9-10,13-20H2,1-3H3,(H,30,34)(H,31,33)/t22-,23-,24-/m1/s1
InChIKeyDSXLYDDSGQRBJQ-WXFUMESZSA-N
XLogP3.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The IUPAC name of 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 6607894) is 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.
What is the SMILES notation for 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The canonical SMILES for 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)NC2(CO)CCCC2)C(=O)N1.
What is the InChIKey of 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
The InChIKey is DSXLYDDSGQRBJQ-WXFUMESZSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-28(2,3)24-19-36-27(35)23(17-21-11-5-4-6-12-21)14-8-7-13-22(26(34)30-24)18-25(33)31-29(20-32)15-9-10-16-29/h4-8,11-12,22-24,32H,9-10,13-20H2,1-3H3,(H,30,34)(H,31,33)/t22-,23-,24-/m1/s1.
What are the key properties of 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?
2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 498.66 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,11R)-11-benzyl-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 6607894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).