N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide

C34H46N4O4S — CID 44577910

IUPACN-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide
SMILESO=C(/C=C/c1cccs1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C34H46N4O4S/c39-31(11-10-29-9-6-22-43-29)37-34(16-4-5-17-34)33(41)36-30(23-26-7-2-1-3-8-26)32(40)35-24-27-12-18-38(19-13-27)25-28-14-20-42-21-15-28/h1-3,6-11,22,27-28,30H,4-5,12-21,23-25H2,(H,35,40)(H,36,41)(H,37,39)/b11-10+/t30-/m1/s1
InChIKeyYYVMBAILMHVRIF-GLJHGQBWSA-N
MW606.83 g/mol
LogP4.17
Rot. Bonds12

About N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide

N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide (PubChem CID 44577910) has the molecular formula C34H46N4O4S and a molecular weight of 606.83 g/mol. Its IUPAC name is N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide
PubChem CID44577910
Molecular FormulaC34H46N4O4S
Molecular Weight606.83 g/mol
Exact Mass606.32
IUPAC NameN-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide
SMILESO=C(/C=C/c1cccs1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C34H46N4O4S/c39-31(11-10-29-9-6-22-43-29)37-34(16-4-5-17-34)33(41)36-30(23-26-7-2-1-3-8-26)32(40)35-24-27-12-18-38(19-13-27)25-28-14-20-42-21-15-28/h1-3,6-11,22,27-28,30H,4-5,12-21,23-25H2,(H,35,40)(H,36,41)(H,37,39)/b11-10+/t30-/m1/s1
InChIKeyYYVMBAILMHVRIF-GLJHGQBWSA-N
XLogP4.17
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.83
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide (CID 44577910) is N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide is O=C(/C=C/c1cccs1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1.
What is the InChIKey of N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is YYVMBAILMHVRIF-GLJHGQBWSA-N. The full InChI is InChI=1S/C34H46N4O4S/c39-31(11-10-29-9-6-22-43-29)37-34(16-4-5-17-34)33(41)36-30(23-26-7-2-1-3-8-26)32(40)35-24-27-12-18-38(19-13-27)25-28-14-20-42-21-15-28/h1-3,6-11,22,27-28,30H,4-5,12-21,23-25H2,(H,35,40)(H,36,41)(H,37,39)/b11-10+/t30-/m1/s1.
What are the key properties of N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 606.83 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 44577910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).