[(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

C32H44N2O6 — CID 18634490

IUPAC[(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
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(NC(N)=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H44N2O6/c1-5-32(3,4)30(37)40-26-16-22(29(34-31(33)38)20-9-7-6-8-10-20)15-21-12-11-19(2)25(28(21)26)14-13-24-17-23(35)18-27(36)39-24/h6-12,15,19,22-26,28-29,35H,5,13-14,16-18H2,1-4H3,(H3,33,34,38)/t19-,22-,23+,24+,25-,26-,28-,29?/m0/s1
InChIKeyJVFRJUPUZAXUKB-RMRHPMPXSA-N
MW552.71 g/mol
LogP4.98
Rot. Bonds9

About [(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

[(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 (PubChem CID 18634490) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID18634490
Molecular FormulaC32H44N2O6
Molecular Weight552.71 g/mol
Exact Mass552.32
IUPAC Name[(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
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(NC(N)=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H44N2O6/c1-5-32(3,4)30(37)40-26-16-22(29(34-31(33)38)20-9-7-6-8-10-20)15-21-12-11-19(2)25(28(21)26)14-13-24-17-23(35)18-27(36)39-24/h6-12,15,19,22-26,28-29,35H,5,13-14,16-18H2,1-4H3,(H3,33,34,38)/t19-,22-,23+,24+,25-,26-,28-,29?/m0/s1
InChIKeyJVFRJUPUZAXUKB-RMRHPMPXSA-N
XLogP4.98
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(NC(N)=O)c2ccccc2)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-[(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?
The InChIKey is JVFRJUPUZAXUKB-RMRHPMPXSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-5-32(3,4)30(37)40-26-16-22(29(34-31(33)38)20-9-7-6-8-10-20)15-21-12-11-19(2)25(28(21)26)14-13-24-17-23(35)18-27(36)39-24/h6-12,15,19,22-26,28-29,35H,5,13-14,16-18H2,1-4H3,(H3,33,34,38)/t19-,22-,23+,24+,25-,26-,28-,29?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 552.71 g/mol, XLogP of 4.98, 9 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-[(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 is sourced from PubChem (CID 18634490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).