5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide

C31H41N5O7 — CID 138665783

IUPAC5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIInChI=1S/C31H41N5O7/c1-19(2)15-23(27(38)31(4)18-42-31)34-29(40)22(13-12-21-9-6-5-7-10-21)33-30(41)25-11-8-14-36(25)26(37)17-32-28(39)24-16-20(3)43-35-24/h5-7,9-10,16,19,22-23,25H,8,11-15,17-18H2,1-4H3,(H,32,39)(H,33,41)(H,34,40)/t22-,23-,25-,31+/m0/s1
InChIKeyHWAHNBZVXJQONF-BNTBTUCESA-N
MW595.70 g/mol
LogP1.71
Rot. Bonds14

About 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide (PubChem CID 138665783) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide
PubChem CID138665783
Molecular FormulaC31H41N5O7
Molecular Weight595.70 g/mol
Exact Mass595.30
IUPAC Name5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIInChI=1S/C31H41N5O7/c1-19(2)15-23(27(38)31(4)18-42-31)34-29(40)22(13-12-21-9-6-5-7-10-21)33-30(41)25-11-8-14-36(25)26(37)17-32-28(39)24-16-20(3)43-35-24/h5-7,9-10,16,19,22-23,25H,8,11-15,17-18H2,1-4H3,(H,32,39)(H,33,41)(H,34,40)/t22-,23-,25-,31+/m0/s1
InChIKeyHWAHNBZVXJQONF-BNTBTUCESA-N
XLogP1.71
TPSA163.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide (CID 138665783) is 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.
What is the InChIKey of 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HWAHNBZVXJQONF-BNTBTUCESA-N. The full InChI is InChI=1S/C31H41N5O7/c1-19(2)15-23(27(38)31(4)18-42-31)34-29(40)22(13-12-21-9-6-5-7-10-21)33-30(41)25-11-8-14-36(25)26(37)17-32-28(39)24-16-20(3)43-35-24/h5-7,9-10,16,19,22-23,25H,8,11-15,17-18H2,1-4H3,(H,32,39)(H,33,41)(H,34,40)/t22-,23-,25-,31+/m0/s1.
What are the key properties of 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 1.71, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[(2S)-2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138665783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).