methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate

C30H41N3O6S — CID 21025249

IUPACmethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC2CCN(C)CC2)cc1)NC(=O)C1(N(C)S(=O)(=O)Cc2ccccc2)CCCC1
InChIInChI=1S/C30H41N3O6S/c1-32-19-15-26(16-20-32)39-25-13-11-23(12-14-25)21-27(28(34)38-3)31-29(35)30(17-7-8-18-30)33(2)40(36,37)22-24-9-5-4-6-10-24/h4-6,9-14,26-27H,7-8,15-22H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyIXSQGSMZXSNTIQ-MHZLTWQESA-N
MW571.74 g/mol
LogP3.13
Rot. Bonds11

About methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate

methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate (PubChem CID 21025249) has the molecular formula C30H41N3O6S and a molecular weight of 571.74 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
PubChem CID21025249
Molecular FormulaC30H41N3O6S
Molecular Weight571.74 g/mol
Exact Mass571.27
IUPAC Namemethyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC2CCN(C)CC2)cc1)NC(=O)C1(N(C)S(=O)(=O)Cc2ccccc2)CCCC1
InChIInChI=1S/C30H41N3O6S/c1-32-19-15-26(16-20-32)39-25-13-11-23(12-14-25)21-27(28(34)38-3)31-29(35)30(17-7-8-18-30)33(2)40(36,37)22-24-9-5-4-6-10-24/h4-6,9-14,26-27H,7-8,15-22H2,1-3H3,(H,31,35)/t27-/m0/s1
InChIKeyIXSQGSMZXSNTIQ-MHZLTWQESA-N
XLogP3.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate (CID 21025249) is methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC2CCN(C)CC2)cc1)NC(=O)C1(N(C)S(=O)(=O)Cc2ccccc2)CCCC1.
What is the InChIKey of methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?
The InChIKey is IXSQGSMZXSNTIQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H41N3O6S/c1-32-19-15-26(16-20-32)39-25-13-11-23(12-14-25)21-27(28(34)38-3)31-29(35)30(17-7-8-18-30)33(2)40(36,37)22-24-9-5-4-6-10-24/h4-6,9-14,26-27H,7-8,15-22H2,1-3H3,(H,31,35)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?
methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate has a molecular weight of 571.74 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate is sourced from PubChem (CID 21025249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).