methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C28H31N3O8S2 — CID 7164893

IUPACmethyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31N3O8S2/c1-38-22-15-13-21(14-16-22)19-25(28(33)39-2)29-27(32)26-20-30(40(34,35)23-9-5-3-6-10-23)17-18-31(26)41(36,37)24-11-7-4-8-12-24/h3-16,25-26H,17-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1
InChIKeyUIPCKVJEGHYRHK-IZZNHLLZSA-N
MW601.70 g/mol
LogP1.66
Rot. Bonds10

About methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 7164893) has the molecular formula C28H31N3O8S2 and a molecular weight of 601.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID7164893
Molecular FormulaC28H31N3O8S2
Molecular Weight601.70 g/mol
Exact Mass601.16
IUPAC Namemethyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31N3O8S2/c1-38-22-15-13-21(14-16-22)19-25(28(33)39-2)29-27(32)26-20-30(40(34,35)23-9-5-3-6-10-23)17-18-31(26)41(36,37)24-11-7-4-8-12-24/h3-16,25-26H,17-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1
InChIKeyUIPCKVJEGHYRHK-IZZNHLLZSA-N
XLogP1.66
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455363
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887572
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 44717027
2-[(2S,4S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 150967821

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 7164893) is methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is UIPCKVJEGHYRHK-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31N3O8S2/c1-38-22-15-13-21(14-16-22)19-25(28(33)39-2)29-27(32)26-20-30(40(34,35)23-9-5-3-6-10-23)17-18-31(26)41(36,37)24-11-7-4-8-12-24/h3-16,25-26H,17-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 601.70 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 7164893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).