(3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide

About (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide

(3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide (PubChem CID 6608328) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	(3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide
PubChem CID	6608328
Molecular Formula	C39H41N3O6
Molecular Weight	647.77 g/mol
Exact Mass	647.30
IUPAC Name	(3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide
SMILES	O=C1N[C@H](C(=O)Nc2ccc3ccccc3c2)COC(=O)[C@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChI	InChI=1S/C39H41N3O6/c43-22-21-42(26-29-13-5-2-6-14-29)36(44)25-32-17-9-10-18-33(23-28-11-3-1-4-12-28)39(47)48-27-35(41-37(32)45)38(46)40-34-20-19-30-15-7-8-16-31(30)24-34/h1-16,19-20,24,32-33,35,43H,17-18,21-23,25-27H2,(H,40,46)(H,41,45)/t32-,33+,35+/m1/s1
InChIKey	JWNIPCCWSGSEAR-QDHDVKAFSA-N
XLogP	5.04
TPSA	125.04 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	5.04
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 (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide?

The IUPAC name of (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide (CID 6608328) is (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide.

What is the SMILES notation for (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide?

The canonical SMILES for (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide is O=C1N[C@H](C(=O)Nc2ccc3ccccc3c2)COC(=O)[C@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide?

The InChIKey is JWNIPCCWSGSEAR-QDHDVKAFSA-N. The full InChI is InChI=1S/C39H41N3O6/c43-22-21-42(26-29-13-5-2-6-14-29)36(44)25-32-17-9-10-18-33(23-28-11-3-1-4-12-28)39(47)48-27-35(41-37(32)45)38(46)40-34-20-19-30-15-7-8-16-31(30)24-34/h1-16,19-20,24,32-33,35,43H,17-18,21-23,25-27H2,(H,40,46)(H,41,45)/t32-,33+,35+/m1/s1.

What are the key properties of (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide?

(3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide has a molecular weight of 647.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,11S)-11-benzyl-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-naphthalen-2-yl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxamide is sourced from PubChem (CID 6608328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).