tert-butyl (2S)-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]-3-phenylpropanoate

C33H42N2O5 — CID 140529399

About tert-butyl (2S)-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]-3-phenylpropanoate

tert-butyl (2S)-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]-3-phenylpropanoate (PubChem CID 140529399) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl (2S)-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]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-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]-3-phenylpropanoate
• PubChem CID: 140529399
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: tert-butyl (2S)-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]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C33H42N2O5/c1-31(2,3)40-30(37)24(17-20-7-5-4-6-8-20)34-23-13-14-33(38)26-18-22-11-12-25(36)28-27(22)32(33,29(23)39-28)15-16-35(26)19-21-9-10-21/h4-8,11-12,21,23-24,26,29,34,36,38H,9-10,13-19H2,1-3H3/t23-,24+,26-,29+,32+,33-/m1/s1
• InChIKey: KSFKRPLLDOGYIV-PJIAVYEISA-N
• XLogP: 3.87
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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]-3-phenylpropanoate?

The IUPAC name of tert-butyl (2S)-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]-3-phenylpropanoate (CID 140529399) is tert-butyl (2S)-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]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl (2S)-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]-3-phenylpropanoate?

The canonical SMILES for tert-butyl (2S)-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]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of tert-butyl (2S)-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]-3-phenylpropanoate?

The InChIKey is KSFKRPLLDOGYIV-PJIAVYEISA-N. The full InChI is InChI=1S/C33H42N2O5/c1-31(2,3)40-30(37)24(17-20-7-5-4-6-8-20)34-23-13-14-33(38)26-18-22-11-12-25(36)28-27(22)32(33,29(23)39-28)15-16-35(26)19-21-9-10-21/h4-8,11-12,21,23-24,26,29,34,36,38H,9-10,13-19H2,1-3H3/t23-,24+,26-,29+,32+,33-/m1/s1.

What are the key properties of tert-butyl (2S)-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]-3-phenylpropanoate?

tert-butyl (2S)-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]-3-phenylpropanoate has a molecular weight of 546.71 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-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]-3-phenylpropanoate is sourced from PubChem (CID 140529399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).