2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide

C33H47N5O9 — CID 162653231

About 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide

2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide (PubChem CID 162653231) has the molecular formula C33H47N5O9 and a molecular weight of 657.76 g/mol. Its IUPAC name is 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide
• PubChem CID: 162653231
• Molecular Formula: C33H47N5O9
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.34
• IUPAC Name: 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide
• SMILES: CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C33H47N5O9/c1-34-25(40)16-45-17-26(41)35-11-2-3-12-36-27(42)18-46-19-28(43)37-22-8-9-33(44)24-14-21-6-7-23(39)30-29(21)32(33,31(22)47-30)10-13-38(24)15-20-4-5-20/h6-7,20,22,24,31,39,44H,2-5,8-19H2,1H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t22-,24-,31+,32+,33-/m1/s1
• InChIKey: ASENGHRUTMGCNR-YNWXFNELSA-N
• XLogP: -0.77
• TPSA: 187.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide?

The IUPAC name of 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide (CID 162653231) is 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide.

What is the SMILES notation for 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide?

The canonical SMILES for 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide is CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide?

The InChIKey is ASENGHRUTMGCNR-YNWXFNELSA-N. The full InChI is InChI=1S/C33H47N5O9/c1-34-25(40)16-45-17-26(41)35-11-2-3-12-36-27(42)18-46-19-28(43)37-22-8-9-33(44)24-14-21-6-7-23(39)30-29(21)32(33,31(22)47-30)10-13-38(24)15-20-4-5-20/h6-7,20,22,24,31,39,44H,2-5,8-19H2,1H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t22-,24-,31+,32+,33-/m1/s1.

What are the key properties of 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide?

2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide has a molecular weight of 657.76 g/mol, XLogP of -0.77, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide is sourced from PubChem (CID 162653231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).