tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate

C28H39N3O5 — CID 58615233

IUPACtert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate
SMILESCC(=O)N[C@@]12CC[C@@H](NCC(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C28H39N3O5/c1-16(32)30-28-10-9-19(29-14-22(34)36-26(2,3)4)25-27(28)11-12-31(15-17-5-6-17)21(28)13-18-7-8-20(33)24(35-25)23(18)27/h7-8,17,19,21,25,29,33H,5-6,9-15H2,1-4H3,(H,30,32)/t19-,21-,25?,27+,28-/m1/s1
InChIKeyLWGSEYVMOJWZIC-SSRDEXNLSA-N
MW497.64 g/mol
LogP2.40
Rot. Bonds6

About tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate

tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate (PubChem CID 58615233) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate
PubChem CID58615233
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate
SMILESCC(=O)N[C@@]12CC[C@@H](NCC(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C28H39N3O5/c1-16(32)30-28-10-9-19(29-14-22(34)36-26(2,3)4)25-27(28)11-12-31(15-17-5-6-17)21(28)13-18-7-8-20(33)24(35-25)23(18)27/h7-8,17,19,21,25,29,33H,5-6,9-15H2,1-4H3,(H,30,32)/t19-,21-,25?,27+,28-/m1/s1
InChIKeyLWGSEYVMOJWZIC-SSRDEXNLSA-N
XLogP2.40
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate with MolForge

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Related Compounds

N-[(4R,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 58615151
N-[(4R,4aS,7R,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-morpholin-4-yl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 58615154
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]acetamide
CID 68867379
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
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
tert-butyl 2-[[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoate
CID 59808684
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-(2-methylpropylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 15908861
4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122461
tert-butyl (2S,3S)-2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoate
CID 69122177
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,2-diphenylethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 54557067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate (CID 58615233) is tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate is CC(=O)N[C@@]12CC[C@@H](NCC(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate?
The InChIKey is LWGSEYVMOJWZIC-SSRDEXNLSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-16(32)30-28-10-9-19(29-14-22(34)36-26(2,3)4)25-27(28)11-12-31(15-17-5-6-17)21(28)13-18-7-8-20(33)24(35-25)23(18)27/h7-8,17,19,21,25,29,33H,5-6,9-15H2,1-4H3,(H,30,32)/t19-,21-,25?,27+,28-/m1/s1.
What are the key properties of tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate?
tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate has a molecular weight of 497.64 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4R,4aS,7R,12bR)-4a-acetamido-3-(cyclopropylmethyl)-9-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]acetate is sourced from PubChem (CID 58615233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).