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

C33H44ClN5O6S — CID 21060097

IUPACtert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1
InChIInChI=1S/C33H44ClN5O6S/c1-33(2,3)45-32(42)38-21-25(22-38)30(40)35-27(19-23-11-13-26(34)14-12-23)31(41)37-17-15-36(16-18-37)28-7-5-6-8-29(28)39(46(4,43)44)20-24-9-10-24/h5-8,11-14,24-25,27H,9-10,15-22H2,1-4H3,(H,35,40)/t27-/m1/s1
InChIKeyQZDGDYQRFZAFIA-HHHXNRCGSA-N
MW674.26 g/mol
LogP3.76
Rot. Bonds10

About 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

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 (PubChem CID 21060097) has the molecular formula C33H44ClN5O6S and a molecular weight of 674.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
PubChem CID21060097
Molecular FormulaC33H44ClN5O6S
Molecular Weight674.26 g/mol
Exact Mass673.27
IUPAC Nametert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1
InChIInChI=1S/C33H44ClN5O6S/c1-33(2,3)45-32(42)38-21-25(22-38)30(40)35-27(19-23-11-13-26(34)14-12-23)31(41)37-17-15-36(16-18-37)28-7-5-6-8-29(28)39(46(4,43)44)20-24-9-10-24/h5-8,11-14,24-25,27H,9-10,15-22H2,1-4H3,(H,35,40)/t27-/m1/s1
InChIKeyQZDGDYQRFZAFIA-HHHXNRCGSA-N
XLogP3.76
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 25008866
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-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 25008867
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69075325
tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58714321
tert-butyl 4-[2-[3-methylbutyl(methylsulfonyl)amino]phenyl]piperazine-1-carboxylate
CID 69411084
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69072944
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21060127
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 21060093
(3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142209433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1.
What is the InChIKey of 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?
The InChIKey is QZDGDYQRFZAFIA-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H44ClN5O6S/c1-33(2,3)45-32(42)38-21-25(22-38)30(40)35-27(19-23-11-13-26(34)14-12-23)31(41)37-17-15-36(16-18-37)28-7-5-6-8-29(28)39(46(4,43)44)20-24-9-10-24/h5-8,11-14,24-25,27H,9-10,15-22H2,1-4H3,(H,35,40)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 674.26 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21060097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).