(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide

C28H43N5O8 — CID 11757891

IUPAC(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
SMILESCc1cc(CCNC(=O)N[C@H](C(N)=O)C(C)C)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIInChI=1S/C28H43N5O8/c1-13(2)20-18(26(33-32-20)41-27-24(37)23(36)22(35)19(12-34)40-27)11-17-7-6-16(10-15(17)5)8-9-30-28(39)31-21(14(3)4)25(29)38/h6-7,10,13-14,19,21-24,27,34-37H,8-9,11-12H2,1-5H3,(H2,29,38)(H,32,33)(H2,30,31,39)/t19-,21+,22-,23+,24-,27+/m1/s1
InChIKeyVKVWFMGUGNAZCQ-PZDOAAMUSA-N
MW577.68 g/mol
LogP-0.04
Rot. Bonds12

About (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide

(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide (PubChem CID 11757891) has the molecular formula C28H43N5O8 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
PubChem CID11757891
Molecular FormulaC28H43N5O8
Molecular Weight577.68 g/mol
Exact Mass577.31
IUPAC Name(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
SMILESCc1cc(CCNC(=O)N[C@H](C(N)=O)C(C)C)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIInChI=1S/C28H43N5O8/c1-13(2)20-18(26(33-32-20)41-27-24(37)23(36)22(35)19(12-34)40-27)11-17-7-6-16(10-15(17)5)8-9-30-28(39)31-21(14(3)4)25(29)38/h6-7,10,13-14,19,21-24,27,34-37H,8-9,11-12H2,1-5H3,(H2,29,38)(H,32,33)(H2,30,31,39)/t19-,21+,22-,23+,24-,27+/m1/s1
InChIKeyVKVWFMGUGNAZCQ-PZDOAAMUSA-N
XLogP-0.04
TPSA212.28 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 5-0.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide (CID 11757891) is (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide is Cc1cc(CCNC(=O)N[C@H](C(N)=O)C(C)C)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide?
The InChIKey is VKVWFMGUGNAZCQ-PZDOAAMUSA-N. The full InChI is InChI=1S/C28H43N5O8/c1-13(2)20-18(26(33-32-20)41-27-24(37)23(36)22(35)19(12-34)40-27)11-17-7-6-16(10-15(17)5)8-9-30-28(39)31-21(14(3)4)25(29)38/h6-7,10,13-14,19,21-24,27,34-37H,8-9,11-12H2,1-5H3,(H2,29,38)(H,32,33)(H2,30,31,39)/t19-,21+,22-,23+,24-,27+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide?
(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide has a molecular weight of 577.68 g/mol, XLogP of -0.04, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide is sourced from PubChem (CID 11757891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).