(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

C21H26N4O3S — CID 176768485

IUPAC(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCS(=O)C[C@H](N)C(=O)N32)C[C@H]1c1ccccc1
InChIInChI=1S/C21H26N4O3S/c22-10-15-11-24(12-17(15)14-4-2-1-3-5-14)21(27)19-7-6-16-8-9-29(28)13-18(23)20(26)25(16)19/h1-5,15-19H,6-9,11-13,23H2/t15-,16-,17+,18+,19+,29?/m1/s1
InChIKeyKJCFWBGYKYLUCM-POHFYFLSSA-N
MW414.53 g/mol
LogP0.59
Rot. Bonds2

About (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (PubChem CID 176768485) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
PubChem CID176768485
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCS(=O)C[C@H](N)C(=O)N32)C[C@H]1c1ccccc1
InChIInChI=1S/C21H26N4O3S/c22-10-15-11-24(12-17(15)14-4-2-1-3-5-14)21(27)19-7-6-16-8-9-29(28)13-18(23)20(26)25(16)19/h1-5,15-19H,6-9,11-13,23H2/t15-,16-,17+,18+,19+,29?/m1/s1
InChIKeyKJCFWBGYKYLUCM-POHFYFLSSA-N
XLogP0.59
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile 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

1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 172635074
(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 176768492
(3S,4R)-1-[(1R,2R,8S,11S)-8-amino-4-methyl-9-oxo-4,10-diazatricyclo[8.3.0.02,6]tridecane-11-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 178077602
(3R)-1-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 170222843
[[2-[[(3S,6S,11aS)-3-[(3R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168980804
[[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176768534
[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170031122
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 125144231
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805625
[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 178069763
S-[2-[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate
CID 174090548

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (CID 176768485) is (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is N#C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCS(=O)C[C@H](N)C(=O)N32)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The InChIKey is KJCFWBGYKYLUCM-POHFYFLSSA-N. The full InChI is InChI=1S/C21H26N4O3S/c22-10-15-11-24(12-17(15)14-4-2-1-3-5-14)21(27)19-7-6-16-8-9-29(28)13-18(23)20(26)25(16)19/h1-5,15-19H,6-9,11-13,23H2/t15-,16-,17+,18+,19+,29?/m1/s1.
What are the key properties of (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile has a molecular weight of 414.53 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 176768485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).