2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide

About 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide

2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 6609336) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

Compound Name	2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
PubChem CID	6609336
Molecular Formula	C36H45N3O5
Molecular Weight	599.77 g/mol
Exact Mass	599.34
IUPAC Name	2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
SMILES	O=C(C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)NC1(CO)CCCC1
InChI	InChI=1S/C36H45N3O5/c40-25-36(18-10-11-19-36)39-33(41)22-27-14-6-1-2-7-15-28(20-26-12-4-3-5-13-26)35(43)44-24-30(38-34(27)42)21-29-23-37-32-17-9-8-16-31(29)32/h1,3-6,8-9,12-13,16-17,23,27-28,30,37,40H,2,7,10-11,14-15,18-22,24-25H2,(H,38,42)(H,39,41)/t27-,28-,30+/m1/s1
InChIKey	CLKNGBJVCNGIFZ-QVKOCQLISA-N
XLogP	5.16
TPSA	120.52 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?

The IUPAC name of 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 6609336) is 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

What is the SMILES notation for 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?

The canonical SMILES for 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is O=C(C[C@H]1CC=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)NC1(CO)CCCC1.

What is the InChIKey of 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?

The InChIKey is CLKNGBJVCNGIFZ-QVKOCQLISA-N. The full InChI is InChI=1S/C36H45N3O5/c40-25-36(18-10-11-19-36)39-33(41)22-27-14-6-1-2-7-15-28(20-26-12-4-3-5-13-26)35(43)44-24-30(38-34(27)42)21-29-23-37-32-17-9-8-16-31(29)32/h1,3-6,8-9,12-13,16-17,23,27-28,30,37,40H,2,7,10-11,14-15,18-22,24-25H2,(H,38,42)(H,39,41)/t27-,28-,30+/m1/s1.

What are the key properties of 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?

2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 599.77 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,13R)-13-benzyl-3-(1H-indol-3-ylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 6609336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).