(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid

C27H47NO7 — CID 25058102

IUPAC(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
SMILESCCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyLWUJNFXMOSWRGO-HXWZHSPTSA-N
MW497.67 g/mol
LogP4.83
Rot. Bonds15

About (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid

(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid (PubChem CID 25058102) has the molecular formula C27H47NO7 and a molecular weight of 497.67 g/mol. Its IUPAC name is (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
PubChem CID25058102
Molecular FormulaC27H47NO7
Molecular Weight497.67 g/mol
Exact Mass497.34
IUPAC Name(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
SMILESCCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyLWUJNFXMOSWRGO-HXWZHSPTSA-N
XLogP4.83
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid (CID 25058102) is (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid is CCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The InChIKey is LWUJNFXMOSWRGO-HXWZHSPTSA-N. The full InChI is InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)/t17-,18-,19-,20-,21-,22-,23+/m0/s1.
What are the key properties of (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid has a molecular weight of 497.67 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 25058102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).