tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate

C27H40ClN5O6 — CID 59895214

IUPACtert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H]1C[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H40ClN5O6/c1-26(2,3)38-24(36)29-16-22(34)30-19-15-21(33(17-19)25(37)39-27(4,5)6)23(35)32-13-11-31(12-14-32)20-9-7-18(28)8-10-20/h7-10,19,21H,11-17H2,1-6H3,(H,29,36)(H,30,34)/t19-,21+/m1/s1
InChIKeyXXKBBPCFZFSSJX-CTNGQTDRSA-N
MW566.10 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59895214) has the molecular formula C27H40ClN5O6 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID59895214
Molecular FormulaC27H40ClN5O6
Molecular Weight566.10 g/mol
Exact Mass565.27
IUPAC Nametert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H]1C[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H40ClN5O6/c1-26(2,3)38-24(36)29-16-22(34)30-19-15-21(33(17-19)25(37)39-27(4,5)6)23(35)32-13-11-31(12-14-32)20-9-7-18(28)8-10-20/h7-10,19,21H,11-17H2,1-6H3,(H,29,36)(H,30,34)/t19-,21+/m1/s1
InChIKeyXXKBBPCFZFSSJX-CTNGQTDRSA-N
XLogP3.01
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 57008405
tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70175600
tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70173025
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084
9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 77431489
tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 159897422
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 97071961
tert-butyl N-[2-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 98794878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (CID 59895214) is tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC(=O)N[C@@H]1C[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is XXKBBPCFZFSSJX-CTNGQTDRSA-N. The full InChI is InChI=1S/C27H40ClN5O6/c1-26(2,3)38-24(36)29-16-22(34)30-19-15-21(33(17-19)25(37)39-27(4,5)6)23(35)32-13-11-31(12-14-32)20-9-7-18(28)8-10-20/h7-10,19,21H,11-17H2,1-6H3,(H,29,36)(H,30,34)/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59895214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).