(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid

C27H39N5O6S2 — CID 54441221

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2sc(C3CCN(C4CCNCC4)CC3)nc2C(C)C)C(=O)O)cc1
InChIInChI=1S/C27H39N5O6S2/c1-17(2)23-24(39-26(30-23)18-10-14-32(15-11-18)19-8-12-28-13-9-19)25(33)29-16-22(27(34)35)31-40(36,37)21-6-4-20(38-3)5-7-21/h4-7,17-19,22,28,31H,8-16H2,1-3H3,(H,29,33)(H,34,35)/t22-/m0/s1
InChIKeyWOFLQWLKYKOORK-QFIPXVFZSA-N
MW593.77 g/mol
LogP2.37
Rot. Bonds11

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 54441221) has the molecular formula C27H39N5O6S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID54441221
Molecular FormulaC27H39N5O6S2
Molecular Weight593.77 g/mol
Exact Mass593.23
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2sc(C3CCN(C4CCNCC4)CC3)nc2C(C)C)C(=O)O)cc1
InChIInChI=1S/C27H39N5O6S2/c1-17(2)23-24(39-26(30-23)18-10-14-32(15-11-18)19-8-12-28-13-9-19)25(33)29-16-22(27(34)35)31-40(36,37)21-6-4-20(38-3)5-7-21/h4-7,17-19,22,28,31H,8-16H2,1-3H3,(H,29,33)(H,34,35)/t22-/m0/s1
InChIKeyWOFLQWLKYKOORK-QFIPXVFZSA-N
XLogP2.37
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
2-[(4-methoxyphenyl)sulfonylamino]-3-[6-(3-piperazin-1-ylpropoxy)naphthalen-2-yl]propanoic acid;hydrochloride
CID 134153267
2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid
CID 141449216
(2R)-4-fluoro-2-[(4-methoxyphenyl)sulfonylamino]pent-4-enoic acid
CID 89120204
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414412
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119536771
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pentanamide
CID 24624985
ethane;4-(4-phenoxyphenyl)-2-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 144819259
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[5-(4-piperidin-4-ylbutoxy)-1H-indol-3-yl]propanoic acid
CID 122192350
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 54441221) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2sc(C3CCN(C4CCNCC4)CC3)nc2C(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is WOFLQWLKYKOORK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H39N5O6S2/c1-17(2)23-24(39-26(30-23)18-10-14-32(15-11-18)19-8-12-28-13-9-19)25(33)29-16-22(27(34)35)31-40(36,37)21-6-4-20(38-3)5-7-21/h4-7,17-19,22,28,31H,8-16H2,1-3H3,(H,29,33)(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 593.77 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[[2-(1-piperidin-4-ylpiperidin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54441221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).