[(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] 2,2-dimethylbutanoate

C33H46N2O6 — CID 67895497

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] 2,2-dimethylbutanoate
SMILESCCC(C)(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/C33H46N2O6/c1-5-33(3,4)31(38)41-28-17-23(27(35-32(34)39)15-21-9-7-6-8-10-21)16-22-12-11-20(2)26(30(22)28)14-13-25-18-24(36)19-29(37)40-25/h6-12,16,20,23-28,30,36H,5,13-15,17-19H2,1-4H3,(H3,34,35,39)/t20-,23-,24+,25+,26-,27?,28-,30-/m0/s1
InChIKeyFHPHQFYCOZPHIM-VTFDYEGDSA-N
MW566.74 g/mol
LogP4.85
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] 2,2-dimethylbutanoate

[(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] 2,2-dimethylbutanoate (PubChem CID 67895497) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 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] 2,2-dimethylbutanoate.

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] 2,2-dimethylbutanoate
PubChem CID67895497
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
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] 2,2-dimethylbutanoate
SMILESCCC(C)(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/C33H46N2O6/c1-5-33(3,4)31(38)41-28-17-23(27(35-32(34)39)15-21-9-7-6-8-10-21)16-22-12-11-20(2)26(30(22)28)14-13-25-18-24(36)19-29(37)40-25/h6-12,16,20,23-28,30,36H,5,13-15,17-19H2,1-4H3,(H3,34,35,39)/t20-,23-,24+,25+,26-,27?,28-,30-/m0/s1
InChIKeyFHPHQFYCOZPHIM-VTFDYEGDSA-N
XLogP4.85
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.85
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] 2,2-dimethylbutanoate with MolForge

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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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate (CID 67895497) 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] 2,2-dimethylbutanoate.
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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate is CCC(C)(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] 2,2-dimethylbutanoate?
The InChIKey is FHPHQFYCOZPHIM-VTFDYEGDSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-5-33(3,4)31(38)41-28-17-23(27(35-32(34)39)15-21-9-7-6-8-10-21)16-22-12-11-20(2)26(30(22)28)14-13-25-18-24(36)19-29(37)40-25/h6-12,16,20,23-28,30,36H,5,13-15,17-19H2,1-4H3,(H3,34,35,39)/t20-,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] 2,2-dimethylbutanoate?
[(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] 2,2-dimethylbutanoate has a molecular weight of 566.74 g/mol, XLogP of 4.85, 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 67895497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).