(2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

C52H65N7O16S3 — CID 87866979

IUPAC(2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
SMILESCN[C@@H](C)C(=O)N([C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCS(=O)(=O)CC3)cc2)C(=O)O)cc1
InChIInChI=1S/C26H34N4O7S.C26H31N3O9S2/c1-18-5-11-22(12-6-18)38(35,36)30(24(31)19(2)27-3)23(25(32)33)17-20-7-9-21(10-8-20)37-26(34)29-15-13-28(4)14-16-29;1-18-4-10-21(11-5-18)40(36,37)29-12-2-3-23(29)24(30)27-22(25(31)32)17-19-6-8-20(9-7-19)38-26(33)28-13-15-39(34,35)16-14-28/h5-12,19,23,27H,13-17H2,1-4H3,(H,32,33);4-11,22-23H,2-3,12-17H2,1H3,(H,27,30)(H,31,32)/t19-,23-;22-,23-/m00/s1
InChIKeyYHLQIOXJGYYWAI-VDWSVOCPSA-N
MW1140.33 g/mol
LogP2.75
Rot. Bonds17

About (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

(2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 87866979) has the molecular formula C52H65N7O16S3 and a molecular weight of 1140.33 g/mol. Its IUPAC name is (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
PubChem CID87866979
Molecular FormulaC52H65N7O16S3
Molecular Weight1140.33 g/mol
Exact Mass1139.36
IUPAC Name(2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
SMILESCN[C@@H](C)C(=O)N([C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCS(=O)(=O)CC3)cc2)C(=O)O)cc1
InChIInChI=1S/C26H34N4O7S.C26H31N3O9S2/c1-18-5-11-22(12-6-18)38(35,36)30(24(31)19(2)27-3)23(25(32)33)17-20-7-9-21(10-8-20)37-26(34)29-15-13-28(4)14-16-29;1-18-4-10-21(11-5-18)40(36,37)29-12-2-3-23(29)24(30)27-22(25(31)32)17-19-6-8-20(9-7-19)38-26(33)28-13-15-39(34,35)16-14-28/h5-12,19,23,27H,13-17H2,1-4H3,(H,32,33);4-11,22-23H,2-3,12-17H2,1H3,(H,27,30)(H,31,32)/t19-,23-;22-,23-/m00/s1
InChIKeyYHLQIOXJGYYWAI-VDWSVOCPSA-N
XLogP2.75
TPSA304.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.33
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid 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

[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
(2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 11227241
[4-[(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxo-3-propan-2-yloxypropyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 22901171
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 142677578

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 87866979) is (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is CN[C@@H](C)C(=O)N([C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCS(=O)(=O)CC3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The InChIKey is YHLQIOXJGYYWAI-VDWSVOCPSA-N. The full InChI is InChI=1S/C26H34N4O7S.C26H31N3O9S2/c1-18-5-11-22(12-6-18)38(35,36)30(24(31)19(2)27-3)23(25(32)33)17-20-7-9-21(10-8-20)37-26(34)29-15-13-28(4)14-16-29;1-18-4-10-21(11-5-18)40(36,37)29-12-2-3-23(29)24(30)27-22(25(31)32)17-19-6-8-20(9-7-19)38-26(33)28-13-15-39(34,35)16-14-28/h5-12,19,23,27H,13-17H2,1-4H3,(H,32,33);4-11,22-23H,2-3,12-17H2,1H3,(H,27,30)(H,31,32)/t19-,23-;22-,23-/m00/s1.
What are the key properties of (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
(2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 1140.33 g/mol, XLogP of 2.75, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxyphenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[(2S)-2-(methylamino)propanoyl]-(4-methylphenyl)sulfonylamino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 87866979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).