benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate

C24H29N3O6S — CID 132528534

IUPACbenzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccsc1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O6S/c1-24(2,3)33-23(31)25-14-19(28)26-17-11-13-34-20(17)21(29)27-12-7-10-18(27)22(30)32-15-16-8-5-4-6-9-16/h4-6,8-9,11,13,18H,7,10,12,14-15H2,1-3H3,(H,25,31)(H,26,28)/t18-/m0/s1
InChIKeyJMTBQIOFFZFIAW-SFHVURJKSA-N
MW487.58 g/mol
LogP3.56
Rot. Bonds7

About benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 132528534) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID132528534
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Namebenzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccsc1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O6S/c1-24(2,3)33-23(31)25-14-19(28)26-17-11-13-34-20(17)21(29)27-12-7-10-18(27)22(30)32-15-16-8-5-4-6-9-16/h4-6,8-9,11,13,18H,7,10,12,14-15H2,1-3H3,(H,25,31)(H,26,28)/t18-/m0/s1
InChIKeyJMTBQIOFFZFIAW-SFHVURJKSA-N
XLogP3.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate (CID 132528534) is benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)NCC(=O)Nc1ccsc1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JMTBQIOFFZFIAW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-24(2,3)33-23(31)25-14-19(28)26-17-11-13-34-20(17)21(29)27-12-7-10-18(27)22(30)32-15-16-8-5-4-6-9-16/h4-6,8-9,11,13,18H,7,10,12,14-15H2,1-3H3,(H,25,31)(H,26,28)/t18-/m0/s1.
What are the key properties of benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132528534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).