4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid

C27H40N4O6S — CID 158581071

IUPAC4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
SMILESCCS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Cc3ccc(C(=O)O)cc3)N(C(=O)C3CCC(CN)CC3)C2)CC1
InChIInChI=1S/C27H40N4O6S/c1-2-38(36,37)30-13-11-29(12-14-30)23-16-24(25(32)15-19-3-9-22(10-4-19)27(34)35)31(18-23)26(33)21-7-5-20(17-28)6-8-21/h3-4,9-10,20-21,23-24H,2,5-8,11-18,28H2,1H3,(H,34,35)/t20?,21?,23-,24-/m0/s1
InChIKeyHTGJLNGJOBFGBH-SHNULKBRSA-N
MW548.71 g/mol
LogP1.20
Rot. Bonds9

About 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 158581071) has the molecular formula C27H40N4O6S and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
PubChem CID158581071
Molecular FormulaC27H40N4O6S
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Name4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
SMILESCCS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Cc3ccc(C(=O)O)cc3)N(C(=O)C3CCC(CN)CC3)C2)CC1
InChIInChI=1S/C27H40N4O6S/c1-2-38(36,37)30-13-11-29(12-14-30)23-16-24(25(32)15-19-3-9-22(10-4-19)27(34)35)31(18-23)26(33)21-7-5-20(17-28)6-8-21/h3-4,9-10,20-21,23-24H,2,5-8,11-18,28H2,1H3,(H,34,35)/t20?,21?,23-,24-/m0/s1
InChIKeyHTGJLNGJOBFGBH-SHNULKBRSA-N
XLogP1.20
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid (CID 158581071) is 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid is CCS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Cc3ccc(C(=O)O)cc3)N(C(=O)C3CCC(CN)CC3)C2)CC1.
What is the InChIKey of 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is HTGJLNGJOBFGBH-SHNULKBRSA-N. The full InChI is InChI=1S/C27H40N4O6S/c1-2-38(36,37)30-13-11-29(12-14-30)23-16-24(25(32)15-19-3-9-22(10-4-19)27(34)35)31(18-23)26(33)21-7-5-20(17-28)6-8-21/h3-4,9-10,20-21,23-24H,2,5-8,11-18,28H2,1H3,(H,34,35)/t20?,21?,23-,24-/m0/s1.
What are the key properties of 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid?
4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 548.71 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,4S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(4-ethylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158581071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).