[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

C33H45NO8S — CID 152926090

IUPAC[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@@H]2C[C@@H]3OC4OCCCC4[C@@H]3C2)Cc2ccccc2)cc1
InChIInChI=1S/C33H45NO8S/c1-22(2)20-34(43(37,38)27-13-11-25(39-3)12-14-27)21-30(35)24(16-23-8-5-4-6-9-23)17-32(36)41-26-18-29-28-10-7-15-40-33(28)42-31(29)19-26/h4-6,8-9,11-14,22,24,26,28-31,33,35H,7,10,15-21H2,1-3H3/t24-,26+,28?,29+,30-,31+,33?/m1/s1
InChIKeyUKAQWBMIEPKMOT-QKHQZARCSA-N
MW615.79 g/mol
LogP4.43
Rot. Bonds13

About [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 152926090) has the molecular formula C33H45NO8S and a molecular weight of 615.79 g/mol. Its IUPAC name is [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

Compound Name[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
PubChem CID152926090
Molecular FormulaC33H45NO8S
Molecular Weight615.79 g/mol
Exact Mass615.29
IUPAC Name[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@@H]2C[C@@H]3OC4OCCCC4[C@@H]3C2)Cc2ccccc2)cc1
InChIInChI=1S/C33H45NO8S/c1-22(2)20-34(43(37,38)27-13-11-25(39-3)12-14-27)21-30(35)24(16-23-8-5-4-6-9-23)17-32(36)41-26-18-29-28-10-7-15-40-33(28)42-31(29)19-26/h4-6,8-9,11-14,22,24,26,28-31,33,35H,7,10,15-21H2,1-3H3/t24-,26+,28?,29+,30-,31+,33?/m1/s1
InChIKeyUKAQWBMIEPKMOT-QKHQZARCSA-N
XLogP4.43
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate with MolForge

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Related Compounds

[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 159755788
[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 157405202
[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4R)-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-phenylmethoxyphenyl)methyl]pentanoate
CID 159899038
[(5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 160933050
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[(1R,2S,6S,8R,10R)-4,7-dioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,2R,6R,8S,11R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;bis([(1S,2S,6S,8S,11R)-4,7,9-trioxatricyclo[6.3.0.02,6]undecan-11-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate)
CID 161336656
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 158384456
(2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrol-7-yl) (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 58271278
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 162105006
[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 56929731
[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate
CID 160933510

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The IUPAC name of [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (CID 152926090) is [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.
What is the SMILES notation for [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The canonical SMILES for [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)O[C@@H]2C[C@@H]3OC4OCCCC4[C@@H]3C2)Cc2ccccc2)cc1.
What is the InChIKey of [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The InChIKey is UKAQWBMIEPKMOT-QKHQZARCSA-N. The full InChI is InChI=1S/C33H45NO8S/c1-22(2)20-34(43(37,38)27-13-11-25(39-3)12-14-27)21-30(35)24(16-23-8-5-4-6-9-23)17-32(36)41-26-18-29-28-10-7-15-40-33(28)42-31(29)19-26/h4-6,8-9,11-14,22,24,26,28-31,33,35H,7,10,15-21H2,1-3H3/t24-,26+,28?,29+,30-,31+,33?/m1/s1.
What are the key properties of [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 615.79 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 152926090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).