1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea

C39H50N8O4 — CID 59567705

IUPAC1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea
SMILESC=CCNCC(=O)N1[C@@H](NC(=O)NCc2ccccc2)CN(Cc2cccnc2N2CCC(N3CCCC3)CC2)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C39H50N8O4/c1-2-18-40-26-36(49)47-34(24-29-12-14-33(48)15-13-29)38(50)46(28-35(47)43-39(51)42-25-30-9-4-3-5-10-30)27-31-11-8-19-41-37(31)45-22-16-32(17-23-45)44-20-6-7-21-44/h2-5,8-15,19,32,34-35,40,48H,1,6-7,16-18,20-28H2,(H2,42,43,51)/t34-,35+/m0/s1
InChIKeyQDKICVWIRLPNSS-OIDHKYIRSA-N
MW694.88 g/mol
LogP3.23
Rot. Bonds13

About 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea

1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea (PubChem CID 59567705) has the molecular formula C39H50N8O4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea
PubChem CID59567705
Molecular FormulaC39H50N8O4
Molecular Weight694.88 g/mol
Exact Mass694.40
IUPAC Name1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea
SMILESC=CCNCC(=O)N1[C@@H](NC(=O)NCc2ccccc2)CN(Cc2cccnc2N2CCC(N3CCCC3)CC2)C(=O)[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C39H50N8O4/c1-2-18-40-26-36(49)47-34(24-29-12-14-33(48)15-13-29)38(50)46(28-35(47)43-39(51)42-25-30-9-4-3-5-10-30)27-31-11-8-19-41-37(31)45-22-16-32(17-23-45)44-20-6-7-21-44/h2-5,8-15,19,32,34-35,40,48H,1,6-7,16-18,20-28H2,(H2,42,43,51)/t34-,35+/m0/s1
InChIKeyQDKICVWIRLPNSS-OIDHKYIRSA-N
XLogP3.23
TPSA133.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.88
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea?
The IUPAC name of 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea (CID 59567705) is 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea is C=CCNCC(=O)N1[C@@H](NC(=O)NCc2ccccc2)CN(Cc2cccnc2N2CCC(N3CCCC3)CC2)C(=O)[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea?
The InChIKey is QDKICVWIRLPNSS-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H50N8O4/c1-2-18-40-26-36(49)47-34(24-29-12-14-33(48)15-13-29)38(50)46(28-35(47)43-39(51)42-25-30-9-4-3-5-10-30)27-31-11-8-19-41-37(31)45-22-16-32(17-23-45)44-20-6-7-21-44/h2-5,8-15,19,32,34-35,40,48H,1,6-7,16-18,20-28H2,(H2,42,43,51)/t34-,35+/m0/s1.
What are the key properties of 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea?
1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea has a molecular weight of 694.88 g/mol, XLogP of 3.23, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2R,6S)-6-[(4-hydroxyphenyl)methyl]-5-oxo-1-[2-(prop-2-enylamino)acetyl]-4-[[2-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]urea is sourced from PubChem (CID 59567705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).