tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate

C24H44N4O8S — CID 70297085

IUPACtert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)N[C@@H](CNC(=O)CNC(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C24H44N4O8S/c1-6-7-15-37(33,34)27-19(22(31)35-5)16-25-21(30)17-26-20(29)10-8-9-18-11-13-28(14-12-18)23(32)36-24(2,3)4/h18-19,27H,6-17H2,1-5H3,(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyJBPPMLIUPDBYLI-IBGZPJMESA-N
MW548.70 g/mol
LogP1.30
Rot. Bonds14

About tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 70297085) has the molecular formula C24H44N4O8S and a molecular weight of 548.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate
PubChem CID70297085
Molecular FormulaC24H44N4O8S
Molecular Weight548.70 g/mol
Exact Mass548.29
IUPAC Nametert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate
SMILESCCCCS(=O)(=O)N[C@@H](CNC(=O)CNC(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C24H44N4O8S/c1-6-7-15-37(33,34)27-19(22(31)35-5)16-25-21(30)17-26-20(29)10-8-9-18-11-13-28(14-12-18)23(32)36-24(2,3)4/h18-19,27H,6-17H2,1-5H3,(H,25,30)(H,26,29)/t19-/m0/s1
InChIKeyJBPPMLIUPDBYLI-IBGZPJMESA-N
XLogP1.30
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 67720883
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
CID 54054083
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016
tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
CID 131723059
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
tert-butyl 4-[3-[[3-[(2-amino-2-methoxycarbonyl-3-oxoheptyl)amino]-3-oxopropyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 174324551
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730214
(2S)-2-(butylsulfonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18654134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate (CID 70297085) is tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate is CCCCS(=O)(=O)N[C@@H](CNC(=O)CNC(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate?
The InChIKey is JBPPMLIUPDBYLI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H44N4O8S/c1-6-7-15-37(33,34)27-19(22(31)35-5)16-25-21(30)17-26-20(29)10-8-9-18-11-13-28(14-12-18)23(32)36-24(2,3)4/h18-19,27H,6-17H2,1-5H3,(H,25,30)(H,26,29)/t19-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 548.70 g/mol, XLogP of 1.30, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 70297085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).