(2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide

C28H45N3O3 — CID 90112870

IUPAC(2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)O
InChIInChI=1S/C28H45N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-29-28(34)27(22(2)32)31-26(33)20-23-21-30-25-18-15-14-17-24(23)25/h14-15,17-18,21-22,27,30,32H,3-13,16,19-20H2,1-2H3,(H,29,34)(H,31,33)/t22-,27+/m1/s1
InChIKeyGMPIXKDZCZHMSC-AMGIVPHBSA-N
MW471.69 g/mol
LogP5.39
Rot. Bonds18

About (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide

(2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide (PubChem CID 90112870) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide
PubChem CID90112870
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)O
InChIInChI=1S/C28H45N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-29-28(34)27(22(2)32)31-26(33)20-23-21-30-25-18-15-14-17-24(23)25/h14-15,17-18,21-22,27,30,32H,3-13,16,19-20H2,1-2H3,(H,29,34)(H,31,33)/t22-,27+/m1/s1
InChIKeyGMPIXKDZCZHMSC-AMGIVPHBSA-N
XLogP5.39
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide (CID 90112870) is (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide is CCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide?
The InChIKey is GMPIXKDZCZHMSC-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-29-28(34)27(22(2)32)31-26(33)20-23-21-30-25-18-15-14-17-24(23)25/h14-15,17-18,21-22,27,30,32H,3-13,16,19-20H2,1-2H3,(H,29,34)(H,31,33)/t22-,27+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide?
(2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide has a molecular weight of 471.69 g/mol, XLogP of 5.39, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-tetradecylbutanamide is sourced from PubChem (CID 90112870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).