methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate

C32H46N4O5S — CID 147507538

IUPACmethyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C2=CN=C([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC([C@H](C)N)CC3)C2)cc1
InChIInChI=1S/C32H46N4O5S/c1-21(33)23-8-10-26(11-9-23)32(38)36-20-28(25-12-14-35(15-13-25)42(3,39)40)18-30(36)29-17-27(19-34-29)24-6-4-22(5-7-24)16-31(37)41-2/h4-7,19,21,23,25-26,28,30H,8-18,20,33H2,1-3H3/t21-,23?,26?,28-,30-/m0/s1
InChIKeyFIQFYFXVEQZWFR-CRTVUNSISA-N
MW598.81 g/mol
LogP3.63
Rot. Bonds8

About methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate

methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate (PubChem CID 147507538) has the molecular formula C32H46N4O5S and a molecular weight of 598.81 g/mol. Its IUPAC name is methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate
PubChem CID147507538
Molecular FormulaC32H46N4O5S
Molecular Weight598.81 g/mol
Exact Mass598.32
IUPAC Namemethyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C2=CN=C([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC([C@H](C)N)CC3)C2)cc1
InChIInChI=1S/C32H46N4O5S/c1-21(33)23-8-10-26(11-9-23)32(38)36-20-28(25-12-14-35(15-13-25)42(3,39)40)18-30(36)29-17-27(19-34-29)24-6-4-22(5-7-24)16-31(37)41-2/h4-7,19,21,23,25-26,28,30H,8-18,20,33H2,1-3H3/t21-,23?,26?,28-,30-/m0/s1
InChIKeyFIQFYFXVEQZWFR-CRTVUNSISA-N
XLogP3.63
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate (CID 147507538) is methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate is COC(=O)Cc1ccc(C2=CN=C([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC([C@H](C)N)CC3)C2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate?
The InChIKey is FIQFYFXVEQZWFR-CRTVUNSISA-N. The full InChI is InChI=1S/C32H46N4O5S/c1-21(33)23-8-10-26(11-9-23)32(38)36-20-28(25-12-14-35(15-13-25)42(3,39)40)18-30(36)29-17-27(19-34-29)24-6-4-22(5-7-24)16-31(37)41-2/h4-7,19,21,23,25-26,28,30H,8-18,20,33H2,1-3H3/t21-,23?,26?,28-,30-/m0/s1.
What are the key properties of methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate?
methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate has a molecular weight of 598.81 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(2S,4R)-1-[4-[(1S)-1-aminoethyl]cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]acetate is sourced from PubChem (CID 147507538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).