N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide

C33H52N6O4S — CID 88939333

IUPACN'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(NC[C@@H]1CCC[C@H](c2cccc(C)c2)O1)/C(C)=C(\N=C(/C)N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H52N6O4S/c1-23-9-7-10-27(21-23)31-12-8-11-30(43-31)22-35-25(3)24(2)32(36-26(4)34)33(40)39-19-15-29(16-20-39)38-17-13-28(14-18-38)37(5)44(6,41)42/h7,9-10,21,28-31,35H,3,8,11-20,22H2,1-2,4-6H3,(H2,34,36)/b32-24-/t30-,31+/m0/s1
InChIKeyICRRIPCUWALESF-QFAVHIRUSA-N
MW628.88 g/mol
LogP3.71
Rot. Bonds10

About N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide

N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide (PubChem CID 88939333) has the molecular formula C33H52N6O4S and a molecular weight of 628.88 g/mol. Its IUPAC name is N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide
PubChem CID88939333
Molecular FormulaC33H52N6O4S
Molecular Weight628.88 g/mol
Exact Mass628.38
IUPAC NameN'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(NC[C@@H]1CCC[C@H](c2cccc(C)c2)O1)/C(C)=C(\N=C(/C)N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H52N6O4S/c1-23-9-7-10-27(21-23)31-12-8-11-30(43-31)22-35-25(3)24(2)32(36-26(4)34)33(40)39-19-15-29(16-20-39)38-17-13-28(14-18-38)37(5)44(6,41)42/h7,9-10,21,28-31,35H,3,8,11-20,22H2,1-2,4-6H3,(H2,34,36)/b32-24-/t30-,31+/m0/s1
InChIKeyICRRIPCUWALESF-QFAVHIRUSA-N
XLogP3.71
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.88
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?
The IUPAC name of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide (CID 88939333) is N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?
The canonical SMILES for N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide is C=C(NC[C@@H]1CCC[C@H](c2cccc(C)c2)O1)/C(C)=C(\N=C(/C)N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?
The InChIKey is ICRRIPCUWALESF-QFAVHIRUSA-N. The full InChI is InChI=1S/C33H52N6O4S/c1-23-9-7-10-27(21-23)31-12-8-11-30(43-31)22-35-25(3)24(2)32(36-26(4)34)33(40)39-19-15-29(16-20-39)38-17-13-28(14-18-38)37(5)44(6,41)42/h7,9-10,21,28-31,35H,3,8,11-20,22H2,1-2,4-6H3,(H2,34,36)/b32-24-/t30-,31+/m0/s1.
What are the key properties of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide?
N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 628.88 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-4-[[(2S,6R)-6-(3-methylphenyl)oxan-2-yl]methylamino]-1-oxopenta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 88939333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).