[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C38H62N2O7 — CID 70274717

IUPAC[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CCC[C@H]2CC[C@H](C(=O)NC3C(C)CCC[C@@H]3C(=O)NC3CCCCC3)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C38H62N2O7/c1-5-38(3,4)37(45)47-31-16-10-12-24-17-19-29(28(33(24)31)20-18-27-21-26(41)22-32(42)46-27)35(43)40-34-23(2)11-9-15-30(34)36(44)39-25-13-7-6-8-14-25/h23-31,33-34,41H,5-22H2,1-4H3,(H,39,44)(H,40,43)/t23?,24-,26+,27+,28+,29-,30-,31-,33-,34?/m0/s1
InChIKeyFBKQKQHFTHTFMD-IEMPUAMESA-N
MW658.92 g/mol
LogP5.99
Rot. Bonds10

About [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 70274717) has the molecular formula C38H62N2O7 and a molecular weight of 658.92 g/mol. Its IUPAC name is [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID70274717
Molecular FormulaC38H62N2O7
Molecular Weight658.92 g/mol
Exact Mass658.46
IUPAC Name[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CCC[C@H]2CC[C@H](C(=O)NC3C(C)CCC[C@@H]3C(=O)NC3CCCCC3)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C38H62N2O7/c1-5-38(3,4)37(45)47-31-16-10-12-24-17-19-29(28(33(24)31)20-18-27-21-26(41)22-32(42)46-27)35(43)40-34-23(2)11-9-15-30(34)36(44)39-25-13-7-6-8-14-25/h23-31,33-34,41H,5-22H2,1-4H3,(H,39,44)(H,40,43)/t23?,24-,26+,27+,28+,29-,30-,31-,33-,34?/m0/s1
InChIKeyFBKQKQHFTHTFMD-IEMPUAMESA-N
XLogP5.99
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 70274717) is [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1CCC[C@H]2CC[C@H](C(=O)NC3C(C)CCC[C@@H]3C(=O)NC3CCCCC3)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is FBKQKQHFTHTFMD-IEMPUAMESA-N. The full InChI is InChI=1S/C38H62N2O7/c1-5-38(3,4)37(45)47-31-16-10-12-24-17-19-29(28(33(24)31)20-18-27-21-26(41)22-32(42)46-27)35(43)40-34-23(2)11-9-15-30(34)36(44)39-25-13-7-6-8-14-25/h23-31,33-34,41H,5-22H2,1-4H3,(H,39,44)(H,40,43)/t23?,24-,26+,27+,28+,29-,30-,31-,33-,34?/m0/s1.
What are the key properties of [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 658.92 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70274717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).