4-[[(4R,4aS,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-amino-4-oxobutanoic acid

C24H31N3O6 — CID 14072960

IUPAC4-[[(4R,4aS,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-amino-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C24H31N3O6/c25-14(10-18(29)30)22(31)26-15-5-6-24(32)17-9-13-3-4-16(28)20-19(13)23(24,21(15)33-20)7-8-27(17)11-12-1-2-12/h3-4,12,14-15,17,21,28,32H,1-2,5-11,25H2,(H,26,31)(H,29,30)/t14?,15?,17-,21+,23+,24-/m1/s1
InChIKeyYAANJJUIEVYRMZ-VAGRZSBZSA-N
MW457.53 g/mol
LogP0.24
Rot. Bonds6

About 4-[[(4R,4aS,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-amino-4-oxobutanoic acid

4-[[(4R,4aS,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-amino-4-oxobutanoic acid (PubChem CID 14072960) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[[(4R,4aS,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-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4R,4aS,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-amino-4-oxobutanoic acid
PubChem CID14072960
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Name4-[[(4R,4aS,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-amino-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C24H31N3O6/c25-14(10-18(29)30)22(31)26-15-5-6-24(32)17-9-13-3-4-16(28)20-19(13)23(24,21(15)33-20)7-8-27(17)11-12-1-2-12/h3-4,12,14-15,17,21,28,32H,1-2,5-11,25H2,(H,26,31)(H,29,30)/t14?,15?,17-,21+,23+,24-/m1/s1
InChIKeyYAANJJUIEVYRMZ-VAGRZSBZSA-N
XLogP0.24
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[(4R,4aS,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-amino-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,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-amino-4-oxobutanoic acid?
The IUPAC name of 4-[[(4R,4aS,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-amino-4-oxobutanoic acid (CID 14072960) is 4-[[(4R,4aS,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-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4R,4aS,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-amino-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4R,4aS,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-amino-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of 4-[[(4R,4aS,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-amino-4-oxobutanoic acid?
The InChIKey is YAANJJUIEVYRMZ-VAGRZSBZSA-N. The full InChI is InChI=1S/C24H31N3O6/c25-14(10-18(29)30)22(31)26-15-5-6-24(32)17-9-13-3-4-16(28)20-19(13)23(24,21(15)33-20)7-8-27(17)11-12-1-2-12/h3-4,12,14-15,17,21,28,32H,1-2,5-11,25H2,(H,26,31)(H,29,30)/t14?,15?,17-,21+,23+,24-/m1/s1.
What are the key properties of 4-[[(4R,4aS,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-amino-4-oxobutanoic acid?
4-[[(4R,4aS,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-amino-4-oxobutanoic acid has a molecular weight of 457.53 g/mol, XLogP of 0.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,4aS,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-amino-4-oxobutanoic acid is sourced from PubChem (CID 14072960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).