2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

C29H39N3O7S — CID 54657849

IUPAC2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]32)cc1
InChIInChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27+,28-/m0/s1
InChIKeyIXXIZSABFJAVRH-FVWWXAAGSA-N
MW573.71 g/mol
LogP1.77
Rot. Bonds8

About 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide (PubChem CID 54657849) has the molecular formula C29H39N3O7S and a molecular weight of 573.71 g/mol. Its IUPAC name is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
PubChem CID54657849
Molecular FormulaC29H39N3O7S
Molecular Weight573.71 g/mol
Exact Mass573.25
IUPAC Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]32)cc1
InChIInChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27+,28-/m0/s1
InChIKeyIXXIZSABFJAVRH-FVWWXAAGSA-N
XLogP1.77
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6aS,8S,10aS)-8-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658081
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 54659285
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 54659479
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54658175
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide
CID 54658905
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-phenylacetamide
CID 54658623
2-[(3R,6aR,8R,10aR)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54659361
2-[(3R,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide
CID 134829541
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54659579
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid
CID 54659679
methyl 2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-nitrophenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate
CID 71723228
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide
CID 54658550

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide (CID 54657849) is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide is COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]32)cc1.
What is the InChIKey of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
The InChIKey is IXXIZSABFJAVRH-FVWWXAAGSA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27+,28-/m0/s1.
What are the key properties of 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide?
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide has a molecular weight of 573.71 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 54657849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).