phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C36H40N4O4S — CID 58015184

IUPACphenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(C)(c2ccccc2)c2ccccc2)cs1
InChIInChI=1S/C36H40N4O4S/c1-24(2)31(39-32(41)25(3)37-35(43)44-28-19-12-7-13-20-28)34(42)40-22-14-21-29(40)33-38-30(23-45-33)36(4,26-15-8-5-9-16-26)27-17-10-6-11-18-27/h5-13,15-20,23-25,29,31H,14,21-22H2,1-4H3,(H,37,43)(H,39,41)/t25-,29+,31-/m0/s1
InChIKeyOOOOZYQOEQFBED-MFCLUPKDSA-N
MW624.81 g/mol
LogP6.48
Rot. Bonds10

About phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 58015184) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID58015184
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Namephenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(C)(c2ccccc2)c2ccccc2)cs1
InChIInChI=1S/C36H40N4O4S/c1-24(2)31(39-32(41)25(3)37-35(43)44-28-19-12-7-13-20-28)34(42)40-22-14-21-29(40)33-38-30(23-45-33)36(4,26-15-8-5-9-16-26)27-17-10-6-11-18-27/h5-13,15-20,23-25,29,31H,14,21-22H2,1-4H3,(H,37,43)(H,39,41)/t25-,29+,31-/m0/s1
InChIKeyOOOOZYQOEQFBED-MFCLUPKDSA-N
XLogP6.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 58015184) is phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(C)(c2ccccc2)c2ccccc2)cs1.
What is the InChIKey of phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OOOOZYQOEQFBED-MFCLUPKDSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-24(2)31(39-32(41)25(3)37-35(43)44-28-19-12-7-13-20-28)34(42)40-22-14-21-29(40)33-38-30(23-45-33)36(4,26-15-8-5-9-16-26)27-17-10-6-11-18-27/h5-13,15-20,23-25,29,31H,14,21-22H2,1-4H3,(H,37,43)(H,39,41)/t25-,29+,31-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 624.81 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-[4-(1,1-diphenylethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58015184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).