[4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

C34H35ClN4O5 — CID 57401333

IUPAC[4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESO=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)C3CC3)ccc2Cl)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C34H35ClN4O5/c35-29-15-8-23(17-37-32(41)24-9-10-24)16-26(29)20-38(27-13-14-27)33(42)30-18-36-19-31(40)39(30)28-11-6-22(7-12-28)21-44-34(43)25-4-2-1-3-5-25/h1-8,11-12,15-16,24,27,30,36H,9-10,13-14,17-21H2,(H,37,41)/t30-/m1/s1
InChIKeySJXWMYSUFHWCTJ-SSEXGKCCSA-N
MW615.13 g/mol
LogP4.22
Rot. Bonds11

About [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

[4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57401333) has the molecular formula C34H35ClN4O5 and a molecular weight of 615.13 g/mol. Its IUPAC name is [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57401333
Molecular FormulaC34H35ClN4O5
Molecular Weight615.13 g/mol
Exact Mass614.23
IUPAC Name[4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESO=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)C3CC3)ccc2Cl)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C34H35ClN4O5/c35-29-15-8-23(17-37-32(41)24-9-10-24)16-26(29)20-38(27-13-14-27)33(42)30-18-36-19-31(40)39(30)28-11-6-22(7-12-28)21-44-34(43)25-4-2-1-3-5-25/h1-8,11-12,15-16,24,27,30,36H,9-10,13-14,17-21H2,(H,37,41)/t30-/m1/s1
InChIKeySJXWMYSUFHWCTJ-SSEXGKCCSA-N
XLogP4.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.13
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57401333) is [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is O=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)C3CC3)ccc2Cl)C2CC2)cc1)c1ccccc1.
What is the InChIKey of [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is SJXWMYSUFHWCTJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H35ClN4O5/c35-29-15-8-23(17-37-32(41)24-9-10-24)16-26(29)20-38(27-13-14-27)33(42)30-18-36-19-31(40)39(30)28-11-6-22(7-12-28)21-44-34(43)25-4-2-1-3-5-25/h1-8,11-12,15-16,24,27,30,36H,9-10,13-14,17-21H2,(H,37,41)/t30-/m1/s1.
What are the key properties of [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 615.13 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57401333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).