(2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide

C32H58N6O7S — CID 118724890

IUPAC(2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIInChI=1S/C32H58N6O7S/c1-18(2)12-25(27(39)13-21(7)29(40)36-28(20(5)6)32(43)33-15-19(3)4)34-31(42)26(17-46(11,44)45)35-30(41)22(8)16-38-24(10)14-23(9)37-38/h14,18-22,25-28,39H,12-13,15-17H2,1-11H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t21-,22+,25+,26+,27+,28+/m1/s1
InChIKeySNCOADVREGHDOV-WTOKIVCYSA-N
MW670.92 g/mol
LogP1.50
Rot. Bonds19

About (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide

(2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide (PubChem CID 118724890) has the molecular formula C32H58N6O7S and a molecular weight of 670.92 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide
PubChem CID118724890
Molecular FormulaC32H58N6O7S
Molecular Weight670.92 g/mol
Exact Mass670.41
IUPAC Name(2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIInChI=1S/C32H58N6O7S/c1-18(2)12-25(27(39)13-21(7)29(40)36-28(20(5)6)32(43)33-15-19(3)4)34-31(42)26(17-46(11,44)45)35-30(41)22(8)16-38-24(10)14-23(9)37-38/h14,18-22,25-28,39H,12-13,15-17H2,1-11H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t21-,22+,25+,26+,27+,28+/m1/s1
InChIKeySNCOADVREGHDOV-WTOKIVCYSA-N
XLogP1.50
TPSA188.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.92
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide?
The IUPAC name of (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide (CID 118724890) is (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide.
What is the SMILES notation for (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide?
The canonical SMILES for (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide is Cc1cc(C)n(C[C@H](C)C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1.
What is the InChIKey of (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide?
The InChIKey is SNCOADVREGHDOV-WTOKIVCYSA-N. The full InChI is InChI=1S/C32H58N6O7S/c1-18(2)12-25(27(39)13-21(7)29(40)36-28(20(5)6)32(43)33-15-19(3)4)34-31(42)26(17-46(11,44)45)35-30(41)22(8)16-38-24(10)14-23(9)37-38/h14,18-22,25-28,39H,12-13,15-17H2,1-11H3,(H,33,43)(H,34,42)(H,35,41)(H,36,40)/t21-,22+,25+,26+,27+,28+/m1/s1.
What are the key properties of (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide?
(2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide has a molecular weight of 670.92 g/mol, XLogP of 1.50, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-[[(2R)-2-[[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylsulfonylpropanoyl]amino]-4-hydroxy-2,7-dimethyl-N-[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 118724890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).