benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate

C43H45N3O5 — CID 69086316

IUPACbenzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)OCc3ccccc3)C(C(O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C43H45N3O5/c1-50-38-24-22-36(23-25-38)29-44-26-27-46(43(49)51-32-37-20-12-5-13-21-37)40(42(44)48)41(47)39(28-33-14-6-2-7-15-33)45(30-34-16-8-3-9-17-34)31-35-18-10-4-11-19-35/h2-25,39-41,47H,26-32H2,1H3/t39-,40?,41?/m0/s1
InChIKeyJANQFUKJOYQSGA-GWNAIRJFSA-N
MW683.85 g/mol
LogP6.72
Rot. Bonds14

About benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate

benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 69086316) has the molecular formula C43H45N3O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID69086316
Molecular FormulaC43H45N3O5
Molecular Weight683.85 g/mol
Exact Mass683.34
IUPAC Namebenzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)OCc3ccccc3)C(C(O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C43H45N3O5/c1-50-38-24-22-36(23-25-38)29-44-26-27-46(43(49)51-32-37-20-12-5-13-21-37)40(42(44)48)41(47)39(28-33-14-6-2-7-15-33)45(30-34-16-8-3-9-17-34)31-35-18-10-4-11-19-35/h2-25,39-41,47H,26-32H2,1H3/t39-,40?,41?/m0/s1
InChIKeyJANQFUKJOYQSGA-GWNAIRJFSA-N
XLogP6.72
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 69086316) is benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate is COc1ccc(CN2CCN(C(=O)OCc3ccccc3)C(C(O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is JANQFUKJOYQSGA-GWNAIRJFSA-N. The full InChI is InChI=1S/C43H45N3O5/c1-50-38-24-22-36(23-25-38)29-44-26-27-46(43(49)51-32-37-20-12-5-13-21-37)40(42(44)48)41(47)39(28-33-14-6-2-7-15-33)45(30-34-16-8-3-9-17-34)31-35-18-10-4-11-19-35/h2-25,39-41,47H,26-32H2,1H3/t39-,40?,41?/m0/s1.
What are the key properties of benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 683.85 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 69086316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).