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

C31H46N2O5 — CID 69122177

IUPACtert-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
SMILESCC[C@H](C)[C@H](N[C@@H]1CC[C@@]2(OC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC(C)(C)C
InChIInChI=1S/C31H46N2O5/c1-7-18(2)25(28(35)38-29(3,4)5)32-21-12-13-31(36-6)23-16-20-10-11-22(34)26-24(20)30(31,27(21)37-26)14-15-33(23)17-19-8-9-19/h10-11,18-19,21,23,25,27,32,34H,7-9,12-17H2,1-6H3/t18-,21+,23+,25-,27-,30-,31+/m0/s1
InChIKeyDRTVOLWPGIGRNG-RRCAXWKWSA-N
MW526.72 g/mol
LogP4.32
Rot. Bonds8

About 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

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 (PubChem CID 69122177) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69122177
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Nametert-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
SMILESCC[C@H](C)[C@H](N[C@@H]1CC[C@@]2(OC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC(C)(C)C
InChIInChI=1S/C31H46N2O5/c1-7-18(2)25(28(35)38-29(3,4)5)32-21-12-13-31(36-6)23-16-20-10-11-22(34)26-24(20)30(31,27(21)37-26)14-15-33(23)17-19-8-9-19/h10-11,18-19,21,23,25,27,32,34H,7-9,12-17H2,1-6H3/t18-,21+,23+,25-,27-,30-,31+/m0/s1
InChIKeyDRTVOLWPGIGRNG-RRCAXWKWSA-N
XLogP4.32
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-methylpentanoic acid;dihydrochloride
CID 69122054
tert-butyl (2S,3S)-2-[[(4R,4aS,7R,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoate
CID 69122412
(2R)-2-[[(4R,4aS,7S,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-methylbutanoic acid
CID 69122235
(2S)-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]-4-methylpentanoic acid;dihydrochloride
CID 69122255
(2S)-2-[[(4R,4aS,7S,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]butanedioic acid
CID 69122278
(2S,3S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
CID 69122206
tert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-amino-4-oxobutanoate
CID 69122145
tert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoate
CID 69122325
ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate
CID 69122233
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)-2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-phenylpropanoate
CID 140529443

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](N[C@@H]1CC[C@@]2(OC)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DRTVOLWPGIGRNG-RRCAXWKWSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-7-18(2)25(28(35)38-29(3,4)5)32-21-12-13-31(36-6)23-16-20-10-11-22(34)26-24(20)30(31,27(21)37-26)14-15-33(23)17-19-8-9-19/h10-11,18-19,21,23,25,27,32,34H,7-9,12-17H2,1-6H3/t18-,21+,23+,25-,27-,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.72 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69122177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).