[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate

C43H65N3O11S — CID 70041284

IUPAC[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC(COC(=O)CC)OC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN1CCOCC1
InChIInChI=1S/C43H65N3O11S/c1-4-6-19-37(43(52)45-38(24-31-13-8-7-9-14-31)41(50)39(48)26-46-20-22-55-23-21-46)44-42(51)34(25-33-17-12-16-32-15-10-11-18-36(32)33)28-58(53,54)29-35(57-30(3)47)27-56-40(49)5-2/h10-12,15-18,31,34-35,37-39,41,48,50H,4-9,13-14,19-29H2,1-3H3,(H,44,51)(H,45,52)/t34-,35?,37+,38+,39+,41-/m1/s1
InChIKeyOUCXGTYNRJYGTL-DKCIOCLFSA-N
MW832.07 g/mol
LogP3.48
Rot. Bonds23

About [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate

[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate (PubChem CID 70041284) has the molecular formula C43H65N3O11S and a molecular weight of 832.07 g/mol. Its IUPAC name is [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate
PubChem CID70041284
Molecular FormulaC43H65N3O11S
Molecular Weight832.07 g/mol
Exact Mass831.43
IUPAC Name[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC(COC(=O)CC)OC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN1CCOCC1
InChIInChI=1S/C43H65N3O11S/c1-4-6-19-37(43(52)45-38(24-31-13-8-7-9-14-31)41(50)39(48)26-46-20-22-55-23-21-46)44-42(51)34(25-33-17-12-16-32-15-10-11-18-36(32)33)28-58(53,54)29-35(57-30(3)47)27-56-40(49)5-2/h10-12,15-18,31,34-35,37-39,41,48,50H,4-9,13-14,19-29H2,1-3H3,(H,44,51)(H,45,52)/t34-,35?,37+,38+,39+,41-/m1/s1
InChIKeyOUCXGTYNRJYGTL-DKCIOCLFSA-N
XLogP3.48
TPSA197.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.07
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate?
The IUPAC name of [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate (CID 70041284) is [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate.
What is the SMILES notation for [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate?
The canonical SMILES for [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC(COC(=O)CC)OC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN1CCOCC1.
What is the InChIKey of [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate?
The InChIKey is OUCXGTYNRJYGTL-DKCIOCLFSA-N. The full InChI is InChI=1S/C43H65N3O11S/c1-4-6-19-37(43(52)45-38(24-31-13-8-7-9-14-31)41(50)39(48)26-46-20-22-55-23-21-46)44-42(51)34(25-33-17-12-16-32-15-10-11-18-36(32)33)28-58(53,54)29-35(57-30(3)47)27-56-40(49)5-2/h10-12,15-18,31,34-35,37-39,41,48,50H,4-9,13-14,19-29H2,1-3H3,(H,44,51)(H,45,52)/t34-,35?,37+,38+,39+,41-/m1/s1.
What are the key properties of [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate?
[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate has a molecular weight of 832.07 g/mol, XLogP of 3.48, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate is sourced from PubChem (CID 70041284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).