[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C31H30N4O6 — CID 70662763

IUPAC[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(C=c2[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C31H30N4O6/c1-31(2,3)41-30(39)35-26(17-21-12-8-5-9-13-21)29(38)40-23-15-14-22(32-19-23)18-25-28(37)33-24(27(36)34-25)16-20-10-6-4-7-11-20/h4-16,18-19,26H,17H2,1-3H3,(H,33,37)(H,34,36)(H,35,39)/b24-16-,25-18?
InChIKeyKCNZYEZOSZUVQA-RMOOSOOWSA-N
MW554.60 g/mol
LogP2.16
Rot. Bonds7

About [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 70662763) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID70662763
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Name[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(C=c2[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1
InChIInChI=1S/C31H30N4O6/c1-31(2,3)41-30(39)35-26(17-21-12-8-5-9-13-21)29(38)40-23-15-14-22(32-19-23)18-25-28(37)33-24(27(36)34-25)16-20-10-6-4-7-11-20/h4-16,18-19,26H,17H2,1-3H3,(H,33,37)(H,34,36)(H,35,39)/b24-16-,25-18?
InChIKeyKCNZYEZOSZUVQA-RMOOSOOWSA-N
XLogP2.16
TPSA143.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

[6-[(5-benzylidene-3,6-dioxopiperazin-2-ylidene)methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 70662773
(4-methylsulfanylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10992714
CID 101486195
CID 101486195
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
[4-(diazenylmethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 102241842
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
(3E,6Z)-3-benzylidene-6-[(5-methyl-2-pyridinyl)methylidene]piperazine-2,5-dione
CID 20597820
ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143732524

Frequently Asked Questions

What is the IUPAC name of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 70662763) is [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(C=c2[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc1.
What is the InChIKey of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is KCNZYEZOSZUVQA-RMOOSOOWSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-31(2,3)41-30(39)35-26(17-21-12-8-5-9-13-21)29(38)40-23-15-14-22(32-19-23)18-25-28(37)33-24(27(36)34-25)16-20-10-6-4-7-11-20/h4-16,18-19,26H,17H2,1-3H3,(H,33,37)(H,34,36)(H,35,39)/b24-16-,25-18?.
What are the key properties of [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 554.60 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-3-pyridinyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 70662763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).