N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide

C35H58N4O3 — CID 161019654

IUPACN-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide
SMILESCCC(C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C35H58N4O3/c1-11-27(35(8,9)26-18-13-12-14-19-26)31(40)36-30(34(5,6)7)33(42)37(10)29(24(2)3)23-38-21-16-20-28(38)32(41)39-22-15-17-25(39)4/h12-14,18-19,24-25,27-30H,11,15-17,20-23H2,1-10H3,(H,36,40)/t25-,27?,28+,29-,30-/m1/s1
InChIKeyICMHECGAAVROSS-ACWFKWIQSA-N
MW582.87 g/mol
LogP5.48
Rot. Bonds11

About N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide

N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide (PubChem CID 161019654) has the molecular formula C35H58N4O3 and a molecular weight of 582.87 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide
PubChem CID161019654
Molecular FormulaC35H58N4O3
Molecular Weight582.87 g/mol
Exact Mass582.45
IUPAC NameN-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide
SMILESCCC(C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C35H58N4O3/c1-11-27(35(8,9)26-18-13-12-14-19-26)31(40)36-30(34(5,6)7)33(42)37(10)29(24(2)3)23-38-21-16-20-28(38)32(41)39-22-15-17-25(39)4/h12-14,18-19,24-25,27-30H,11,15-17,20-23H2,1-10H3,(H,36,40)/t25-,27?,28+,29-,30-/m1/s1
InChIKeyICMHECGAAVROSS-ACWFKWIQSA-N
XLogP5.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide (CID 161019654) is N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide is CCC(C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide?
The InChIKey is ICMHECGAAVROSS-ACWFKWIQSA-N. The full InChI is InChI=1S/C35H58N4O3/c1-11-27(35(8,9)26-18-13-12-14-19-26)31(40)36-30(34(5,6)7)33(42)37(10)29(24(2)3)23-38-21-16-20-28(38)32(41)39-22-15-17-25(39)4/h12-14,18-19,24-25,27-30H,11,15-17,20-23H2,1-10H3,(H,36,40)/t25-,27?,28+,29-,30-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide?
N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide has a molecular weight of 582.87 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 161019654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).