(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid

C27H38N2O5 — CID 91332745

IUPAC(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2OC)[C@H]1O5)C(=O)O
InChIInChI=1S/C27H38N2O5/c1-4-14(2)23(26(31)32)28-18-7-6-17-19-11-15-5-8-20(30)24-22(15)27(17,25(18)34-24)9-10-29(19)13-16-12-21(16)33-3/h5,8,14,16-19,21,23,25,28,30H,4,6-7,9-13H2,1-3H3,(H,31,32)/t14-,16?,17-,18+,19+,21?,23-,25-,27-/m0/s1
InChIKeyCXXPJKJJTLHQCY-KSGAIKBJSA-N
MW470.61 g/mol
LogP2.92
Rot. Bonds8

About (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid (PubChem CID 91332745) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
PubChem CID91332745
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2OC)[C@H]1O5)C(=O)O
InChIInChI=1S/C27H38N2O5/c1-4-14(2)23(26(31)32)28-18-7-6-17-19-11-15-5-8-20(30)24-22(15)27(17,25(18)34-24)9-10-29(19)13-16-12-21(16)33-3/h5,8,14,16-19,21,23,25,28,30H,4,6-7,9-13H2,1-3H3,(H,31,32)/t14-,16?,17-,18+,19+,21?,23-,25-,27-/m0/s1
InChIKeyCXXPJKJJTLHQCY-KSGAIKBJSA-N
XLogP2.92
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 91600157
ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate
CID 91094243
(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
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(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
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57000723
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,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(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
(4R,4aR,7S,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-7-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 57073741
[2-[[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57092086
(2S)-2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid
CID 69122262

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid (CID 91332745) is (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](N[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2OC)[C@H]1O5)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid?
The InChIKey is CXXPJKJJTLHQCY-KSGAIKBJSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-4-14(2)23(26(31)32)28-18-7-6-17-19-11-15-5-8-20(30)24-22(15)27(17,25(18)34-24)9-10-29(19)13-16-12-21(16)33-3/h5,8,14,16-19,21,23,25,28,30H,4,6-7,9-13H2,1-3H3,(H,31,32)/t14-,16?,17-,18+,19+,21?,23-,25-,27-/m0/s1.
What are the key properties of (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid has a molecular weight of 470.61 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 91332745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).