phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H37F2N5O6 — CID 10579493

IUPACphenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1
InChIKeyKWKVQVNVSNNOHO-HJOGWXRNSA-N
MW601.65 g/mol
LogP2.96
Rot. Bonds12

About phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10579493) has the molecular formula C30H37F2N5O6 and a molecular weight of 601.65 g/mol. Its IUPAC name is phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10579493
Molecular FormulaC30H37F2N5O6
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC Namephenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1
InChIKeyKWKVQVNVSNNOHO-HJOGWXRNSA-N
XLogP2.96
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10579493) is phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)CNC(=O)c1cccnc1)C(C)C.
What is the InChIKey of phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KWKVQVNVSNNOHO-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 601.65 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-[(2S)-2-[[(3S)-5,5-difluoro-2-methyl-4-oxo-6-(pyridine-3-carbonylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10579493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).