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

C27H40ClN5O6 — CID 57008405

IUPACtert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H40ClN5O6/c1-26(2,3)38-24(36)29-16-22(34)30-18-15-21(33(17-18)25(37)39-27(4,5)6)23(35)32-13-11-31(12-14-32)20-10-8-7-9-19(20)28/h7-10,18,21H,11-17H2,1-6H3,(H,29,36)(H,30,34)/t18?,21-/m1/s1
InChIKeyISJORLSYNRBOJX-BDPMCISCSA-N
MW566.10 g/mol
LogP3.01
Rot. Bonds5

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

tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 57008405) has the molecular formula C27H40ClN5O6 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID57008405
Molecular FormulaC27H40ClN5O6
Molecular Weight566.10 g/mol
Exact Mass565.27
IUPAC Nametert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H40ClN5O6/c1-26(2,3)38-24(36)29-16-22(34)30-18-15-21(33(17-18)25(37)39-27(4,5)6)23(35)32-13-11-31(12-14-32)20-10-8-7-9-19(20)28/h7-10,18,21H,11-17H2,1-6H3,(H,29,36)(H,30,34)/t18?,21-/m1/s1
InChIKeyISJORLSYNRBOJX-BDPMCISCSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (CID 57008405) is tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ISJORLSYNRBOJX-BDPMCISCSA-N. The full InChI is InChI=1S/C27H40ClN5O6/c1-26(2,3)38-24(36)29-16-22(34)30-18-15-21(33(17-18)25(37)39-27(4,5)6)23(35)32-13-11-31(12-14-32)20-10-8-7-9-19(20)28/h7-10,18,21H,11-17H2,1-6H3,(H,29,36)(H,30,34)/t18?,21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[4-(2-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 (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57008405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).