(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C25H37N3O8 — CID 118730463

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCC1(C)COC(CCN[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)OC1
InChIInChI=1S/C25H37N3O8/c1-25(2)12-34-19(35-13-25)7-8-26-17(9-14-10-27-16-6-4-3-5-15(14)16)23(32)28-20-22(31)21(30)18(11-29)36-24(20)33/h3-6,10,17-22,24,26-27,29-31,33H,7-9,11-13H2,1-2H3,(H,28,32)/t17-,18+,20+,21+,22+,24?/m0/s1
InChIKeySLTCZUJFORUUDH-MVXXMNISSA-N
MW507.58 g/mol
LogP-0.63
Rot. Bonds9

About (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 118730463) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
PubChem CID118730463
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCC1(C)COC(CCN[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)OC1
InChIInChI=1S/C25H37N3O8/c1-25(2)12-34-19(35-13-25)7-8-26-17(9-14-10-27-16-6-4-3-5-15(14)16)23(32)28-20-22(31)21(30)18(11-29)36-24(20)33/h3-6,10,17-22,24,26-27,29-31,33H,7-9,11-13H2,1-2H3,(H,28,32)/t17-,18+,20+,21+,22+,24?/m0/s1
InChIKeySLTCZUJFORUUDH-MVXXMNISSA-N
XLogP-0.63
TPSA165.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 5-0.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 118730463) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is CC1(C)COC(CCN[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)OC1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
The InChIKey is SLTCZUJFORUUDH-MVXXMNISSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-25(2)12-34-19(35-13-25)7-8-26-17(9-14-10-27-16-6-4-3-5-15(14)16)23(32)28-20-22(31)21(30)18(11-29)36-24(20)33/h3-6,10,17-22,24,26-27,29-31,33H,7-9,11-13H2,1-2H3,(H,28,32)/t17-,18+,20+,21+,22+,24?/m0/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 507.58 g/mol, XLogP of -0.63, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 118730463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).