(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide

C22H41N3O5 — CID 59066955

IUPAC(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide
SMILESCCNC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@H]1CCOC1
InChIInChI=1S/C22H41N3O5/c1-7-23-22(29)16(6)24-20(27)14(4)11-19(26)18(10-13(2)3)25-21(28)15(5)17-8-9-30-12-17/h13-19,26H,7-12H2,1-6H3,(H,23,29)(H,24,27)(H,25,28)/t14-,15+,16+,17+,18+,19+/m1/s1
InChIKeyHIZGMBWSEOCURK-UGCZWRCOSA-N
MW427.59 g/mol
LogP1.22
Rot. Bonds12

About (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide

(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide (PubChem CID 59066955) has the molecular formula C22H41N3O5 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide.

Molecular Properties

Compound Name(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide
PubChem CID59066955
Molecular FormulaC22H41N3O5
Molecular Weight427.59 g/mol
Exact Mass427.30
IUPAC Name(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide
SMILESCCNC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@H]1CCOC1
InChIInChI=1S/C22H41N3O5/c1-7-23-22(29)16(6)24-20(27)14(4)11-19(26)18(10-13(2)3)25-21(28)15(5)17-8-9-30-12-17/h13-19,26H,7-12H2,1-6H3,(H,23,29)(H,24,27)(H,25,28)/t14-,15+,16+,17+,18+,19+/m1/s1
InChIKeyHIZGMBWSEOCURK-UGCZWRCOSA-N
XLogP1.22
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide?
The IUPAC name of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide (CID 59066955) is (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide.
What is the SMILES notation for (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide?
The canonical SMILES for (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide is CCNC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)[C@H]1CCOC1.
What is the InChIKey of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide?
The InChIKey is HIZGMBWSEOCURK-UGCZWRCOSA-N. The full InChI is InChI=1S/C22H41N3O5/c1-7-23-22(29)16(6)24-20(27)14(4)11-19(26)18(10-13(2)3)25-21(28)15(5)17-8-9-30-12-17/h13-19,26H,7-12H2,1-6H3,(H,23,29)(H,24,27)(H,25,28)/t14-,15+,16+,17+,18+,19+/m1/s1.
What are the key properties of (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide?
(2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide has a molecular weight of 427.59 g/mol, XLogP of 1.22, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-2-[(3R)-oxolan-3-yl]propanoyl]amino]octanamide is sourced from PubChem (CID 59066955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).