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

C40H47N3O5 — CID 140566049

IUPACtert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C40H47N3O5/c1-40(2,3)48-39(46)43-25-24-41(27-33-20-22-34(47-4)23-21-33)38(45)36(43)37(44)35(26-30-14-8-5-9-15-30)42(28-31-16-10-6-11-17-31)29-32-18-12-7-13-19-32/h5-23,35-37,44H,24-29H2,1-4H3/t35-,36-,37-/m0/s1
InChIKeyCNLPHRBMQOWFBT-FSEITFBQSA-N
MW649.83 g/mol
LogP6.32
Rot. Bonds12

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

tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 140566049) has the molecular formula C40H47N3O5 and a molecular weight of 649.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID140566049
Molecular FormulaC40H47N3O5
Molecular Weight649.83 g/mol
Exact Mass649.35
IUPAC Nametert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C40H47N3O5/c1-40(2,3)48-39(46)43-25-24-41(27-33-20-22-34(47-4)23-21-33)38(45)36(43)37(44)35(26-30-14-8-5-9-15-30)42(28-31-16-10-6-11-17-31)29-32-18-12-7-13-19-32/h5-23,35-37,44H,24-29H2,1-4H3/t35-,36-,37-/m0/s1
InChIKeyCNLPHRBMQOWFBT-FSEITFBQSA-N
XLogP6.32
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 462783
CID 462783
CID 23577403
CID 23577403
CID 460207
CID 460207
CID 5327567
CID 5327567
CID 5327571
CID 5327571
CID 5327577
CID 5327577
CID 5327592
CID 5327592
CID 461281
CID 461281
CID 461282
CID 461282
CID 461294
CID 461294
CID 10369420
CID 10369420
CID 10458304
CID 10458304

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 140566049) is tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate is COc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is CNLPHRBMQOWFBT-FSEITFBQSA-N. The full InChI is InChI=1S/C40H47N3O5/c1-40(2,3)48-39(46)43-25-24-41(27-33-20-22-34(47-4)23-21-33)38(45)36(43)37(44)35(26-30-14-8-5-9-15-30)42(28-31-16-10-6-11-17-31)29-32-18-12-7-13-19-32/h5-23,35-37,44H,24-29H2,1-4H3/t35-,36-,37-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 649.83 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]-4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 140566049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).