ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate

C22H36N4O6S — CID 166517003

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(C[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C22H36N4O6S/c1-8-30-18(27)17-16(10-11-23-17)26(19(33)25-20(28)31-9-2)13-15(12-14(3)4)24-21(29)32-22(5,6)7/h10-11,14-15,23H,8-9,12-13H2,1-7H3,(H,24,29)(H,25,28,33)/t15-/m0/s1
InChIKeyYLXMWBJATCAVBI-HNNXBMFYSA-N
MW484.62 g/mol
LogP3.97
Rot. Bonds9

About ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517003) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517003
Molecular FormulaC22H36N4O6S
Molecular Weight484.62 g/mol
Exact Mass484.24
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(C[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C22H36N4O6S/c1-8-30-18(27)17-16(10-11-23-17)26(19(33)25-20(28)31-9-2)13-15(12-14(3)4)24-21(29)32-22(5,6)7/h10-11,14-15,23H,8-9,12-13H2,1-7H3,(H,24,29)(H,25,28,33)/t15-/m0/s1
InChIKeyYLXMWBJATCAVBI-HNNXBMFYSA-N
XLogP3.97
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate (CID 166517003) is ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(C[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is YLXMWBJATCAVBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-8-30-18(27)17-16(10-11-23-17)26(19(33)25-20(28)31-9-2)13-15(12-14(3)4)24-21(29)32-22(5,6)7/h10-11,14-15,23H,8-9,12-13H2,1-7H3,(H,24,29)(H,25,28,33)/t15-/m0/s1.
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).