(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

C23H31N5O5S — CID 166631802

IUPAC(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CNC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C23H31N5O5S/c1-14(29)28-10-6-9-19(28)22(32)25-17-11-24-20(30)16-8-5-4-7-15(16)12-34-13-18(26-21(17)31)23(33)27(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)/t17-,18-,19+/m1/s1
InChIKeyXTUKFXQEKTWYQY-QRVBRYPASA-N
MW489.60 g/mol
LogP-0.27
Rot. Bonds3

About (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (PubChem CID 166631802) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.

Molecular Properties

Compound Name(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
PubChem CID166631802
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CNC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIInChI=1S/C23H31N5O5S/c1-14(29)28-10-6-9-19(28)22(32)25-17-11-24-20(30)16-8-5-4-7-15(16)12-34-13-18(26-21(17)31)23(33)27(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)/t17-,18-,19+/m1/s1
InChIKeyXTUKFXQEKTWYQY-QRVBRYPASA-N
XLogP-0.27
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide 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

methyl (5R,8S)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 162661213
(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166627159
1-[3-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 166629215
1-acetyl-N-(5-oxopyrrolidin-3-yl)pyrrolidine-2-carboxamide
CID 138042778
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
(2S)-1-[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 101411336
(2S)-1-acetyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 143443492
1-acetyl-N-(2-oxopiperidin-3-yl)-4-(1,3-thiazolidine-4-carbonyl)piperazine-2-carboxamide
CID 73148897
1-acetyl-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 86911818
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 15975948
1-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 78798447

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The IUPAC name of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide (CID 166631802) is (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide.
What is the SMILES notation for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The canonical SMILES for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CNC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O.
What is the InChIKey of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
The InChIKey is XTUKFXQEKTWYQY-QRVBRYPASA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-14(29)28-10-6-9-19(28)22(32)25-17-11-24-20(30)16-8-5-4-7-15(16)12-34-13-18(26-21(17)31)23(33)27(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,32)(H,26,31)/t17-,18-,19+/m1/s1.
What are the key properties of (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide?
(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide has a molecular weight of 489.60 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-7,11-dioxo-3-thia-6,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide is sourced from PubChem (CID 166631802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).