[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C32H44N2O6 — CID 18634492

IUPAC[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C(Cc2ccccc2)NC(N)=O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H44N2O6/c1-4-19(2)31(37)40-28-16-23(27(34-32(33)38)14-21-8-6-5-7-9-21)15-22-11-10-20(3)26(30(22)28)13-12-25-17-24(35)18-29(36)39-25/h5-11,15,19-20,23-28,30,35H,4,12-14,16-18H2,1-3H3,(H3,33,34,38)/t19?,20-,23-,24+,25+,26-,27?,28-,30-/m0/s1
InChIKeyULFDGVWTKXASEN-HRIHAWCKSA-N
MW552.71 g/mol
LogP4.46
Rot. Bonds10

About [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 18634492) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID18634492
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@@H](C(Cc2ccccc2)NC(N)=O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H44N2O6/c1-4-19(2)31(37)40-28-16-23(27(34-32(33)38)14-21-8-6-5-7-9-21)15-22-11-10-20(3)26(30(22)28)13-12-25-17-24(35)18-29(36)39-25/h5-11,15,19-20,23-28,30,35H,4,12-14,16-18H2,1-3H3,(H3,33,34,38)/t19?,20-,23-,24+,25+,26-,27?,28-,30-/m0/s1
InChIKeyULFDGVWTKXASEN-HRIHAWCKSA-N
XLogP4.46
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Related Compounds

[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 14652839
[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 14652841
[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 14652851
[(1S,3S,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18634486
[(1S,3S,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18634487
[(1S,3R,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18634489
[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18634490
[(1S,3R,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18634491
[(1S,3R,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18634493
[(1S,3R,7S,8S,8aR)-3-[(carbamoylamino)-phenylmethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18634494
[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18634496
[(1S,3S,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18634497

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 18634492) is [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1C[C@@H](C(Cc2ccccc2)NC(N)=O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is ULFDGVWTKXASEN-HRIHAWCKSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-4-19(2)31(37)40-28-16-23(27(34-32(33)38)14-21-8-6-5-7-9-21)15-22-11-10-20(3)26(30(22)28)13-12-25-17-24(35)18-29(36)39-25/h5-11,15,19-20,23-28,30,35H,4,12-14,16-18H2,1-3H3,(H3,33,34,38)/t19?,20-,23-,24+,25+,26-,27?,28-,30-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 552.71 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3-[1-(carbamoylamino)-2-phenylethyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 18634492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).