(3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide

C27H33N3O6 — CID 6609026

About (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide

(3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide (PubChem CID 6609026) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
• PubChem CID: 6609026
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
• SMILES: C[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)OC[C@@H](C(=O)Nc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C27H33N3O6/c1-18(16-31)28-24(32)15-21-10-4-2-3-5-11-25(33)36-17-23(30-26(21)34)27(35)29-22-13-12-19-8-6-7-9-20(19)14-22/h2,4,6-9,12-14,18,21,23,31H,3,5,10-11,15-17H2,1H3,(H,28,32)(H,29,35)(H,30,34)/t18-,21-,23+/m1/s1
• InChIKey: MYNSSGZELRIDSG-AAIMPIBUSA-N
• XLogP: 2.44
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

The IUPAC name of (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide (CID 6609026) is (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide.

What is the SMILES notation for (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

The canonical SMILES for (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide is C[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)OC[C@@H](C(=O)Nc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

The InChIKey is MYNSSGZELRIDSG-AAIMPIBUSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-18(16-31)28-24(32)15-21-10-4-2-3-5-11-25(33)36-17-23(30-26(21)34)27(35)29-22-13-12-19-8-6-7-9-20(19)14-22/h2,4,6-9,12-14,18,21,23,31H,3,5,10-11,15-17H2,1H3,(H,28,32)(H,29,35)(H,30,34)/t18-,21-,23+/m1/s1.

What are the key properties of (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

(3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide is sourced from PubChem (CID 6609026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).