[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate

C30H36Cl2N4O5 — CID 44612365

IUPAC[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate
SMILESC[C@H]1C(=O)N([C@@H](CCN2CCC3(CC3)[C@H](O)C2)COC(=O)c2ccccc2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H36Cl2N4O5/c1-20-27(38)36(16-15-35(20)29(40)33-22-7-8-24(31)25(32)17-22)23(19-41-28(39)21-5-3-2-4-6-21)9-13-34-14-12-30(10-11-30)26(37)18-34/h2-8,17,20,23,26,37H,9-16,18-19H2,1H3,(H,33,40)/t20-,23-,26+/m0/s1
InChIKeyVWOVPLIHQBJVON-AMZDPNTKSA-N
MW603.55 g/mol
LogP4.52
Rot. Bonds8

About [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate

[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate (PubChem CID 44612365) has the molecular formula C30H36Cl2N4O5 and a molecular weight of 603.55 g/mol. Its IUPAC name is [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate
PubChem CID44612365
Molecular FormulaC30H36Cl2N4O5
Molecular Weight603.55 g/mol
Exact Mass602.21
IUPAC Name[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate
SMILESC[C@H]1C(=O)N([C@@H](CCN2CCC3(CC3)[C@H](O)C2)COC(=O)c2ccccc2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H36Cl2N4O5/c1-20-27(38)36(16-15-35(20)29(40)33-22-7-8-24(31)25(32)17-22)23(19-41-28(39)21-5-3-2-4-6-21)9-13-34-14-12-30(10-11-30)26(37)18-34/h2-8,17,20,23,26,37H,9-16,18-19H2,1H3,(H,33,40)/t20-,23-,26+/m0/s1
InChIKeyVWOVPLIHQBJVON-AMZDPNTKSA-N
XLogP4.52
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate?
The IUPAC name of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate (CID 44612365) is [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate.
What is the SMILES notation for [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate?
The canonical SMILES for [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate is C[C@H]1C(=O)N([C@@H](CCN2CCC3(CC3)[C@H](O)C2)COC(=O)c2ccccc2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate?
The InChIKey is VWOVPLIHQBJVON-AMZDPNTKSA-N. The full InChI is InChI=1S/C30H36Cl2N4O5/c1-20-27(38)36(16-15-35(20)29(40)33-22-7-8-24(31)25(32)17-22)23(19-41-28(39)21-5-3-2-4-6-21)9-13-34-14-12-30(10-11-30)26(37)18-34/h2-8,17,20,23,26,37H,9-16,18-19H2,1H3,(H,33,40)/t20-,23-,26+/m0/s1.
What are the key properties of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate?
[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate has a molecular weight of 603.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate is sourced from PubChem (CID 44612365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).