benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate

C31H35N3O7S — CID 10461097

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIInChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1
InChIKeyOBXMLFFPNXDMON-CPRJBALCSA-N
MW593.70 g/mol
LogP4.27
Rot. Bonds11

About benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate (PubChem CID 10461097) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate
PubChem CID10461097
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIInChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1
InChIKeyOBXMLFFPNXDMON-CPRJBALCSA-N
XLogP4.27
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate (CID 10461097) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1=O.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate?
The InChIKey is OBXMLFFPNXDMON-CPRJBALCSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate has a molecular weight of 593.70 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 10461097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).