ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894595) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23894595
Molecular Formula	C28H41N3O5S
Molecular Weight	531.72 g/mol
Exact Mass	531.28
IUPAC Name	ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3
InChI	InChI=1S/C28H41N3O5S/c1-7-30(8-2)19-12-10-18(11-13-19)29-24(33)23-28-15-14-27(6,37-28)22(26(35)36-9-3)21(28)25(34)31(23)20(16-32)17(4)5/h10-13,17,20-23,32H,7-9,14-16H2,1-6H3,(H,29,33)/t20-,21-,22+,23?,27-,28?/m0/s1
InChIKey	BHUUTVQYRQYIPR-FFBMDAPVSA-N
XLogP	3.53
TPSA	99.18 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894595) is ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3.

What is the InChIKey of ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is BHUUTVQYRQYIPR-FFBMDAPVSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-7-30(8-2)19-12-10-18(11-13-19)29-24(33)23-28-15-14-27(6,37-28)22(26(35)36-9-3)21(28)25(34)31(23)20(16-32)17(4)5/h10-13,17,20-23,32H,7-9,14-16H2,1-6H3,(H,29,33)/t20-,21-,22+,23?,27-,28?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 531.72 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).