tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

C34H45ClN4O6S — CID 22266198

IUPACtert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)N2CCC(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1
InChIInChI=1S/C34H45ClN4O6S/c1-34(2,3)45-33(42)38-21-26(22-38)31(40)36-29(19-23-11-13-27(35)14-12-23)32(41)37-17-15-25(16-18-37)28-7-5-6-8-30(28)39(46(4,43)44)20-24-9-10-24/h5-8,11-14,24-26,29H,9-10,15-22H2,1-4H3,(H,36,40)
InChIKeyVIWHMQGJOJTYDJ-UHFFFAOYSA-N
MW673.28 g/mol
LogP4.82
Rot. Bonds10

About tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (PubChem CID 22266198) has the molecular formula C34H45ClN4O6S and a molecular weight of 673.28 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID22266198
Molecular FormulaC34H45ClN4O6S
Molecular Weight673.28 g/mol
Exact Mass672.27
IUPAC Nametert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)N2CCC(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1
InChIInChI=1S/C34H45ClN4O6S/c1-34(2,3)45-33(42)38-21-26(22-38)31(40)36-29(19-23-11-13-27(35)14-12-23)32(41)37-17-15-25(16-18-37)28-7-5-6-8-30(28)39(46(4,43)44)20-24-9-10-24/h5-8,11-14,24-26,29H,9-10,15-22H2,1-4H3,(H,36,40)
InChIKeyVIWHMQGJOJTYDJ-UHFFFAOYSA-N
XLogP4.82
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 21060097
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69078318
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 10208130
(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylsulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69152949
4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidine-1-carboxylic acid
CID 69142027
tert-butyl 3-[[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22266215
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethyl)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69153176
(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 142209428
tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 23587430
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(2-cyanophenyl)sulfonylamino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69151038
N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 58714310
N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 25008866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate (CID 22266198) is tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)N2CCC(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1.
What is the InChIKey of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is VIWHMQGJOJTYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4O6S/c1-34(2,3)45-33(42)38-21-26(22-38)31(40)36-29(19-23-11-13-27(35)14-12-23)32(41)37-17-15-25(16-18-37)28-7-5-6-8-30(28)39(46(4,43)44)20-24-9-10-24/h5-8,11-14,24-26,29H,9-10,15-22H2,1-4H3,(H,36,40).
What are the key properties of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 673.28 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 22266198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).