(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide

C27H35N3O4 — CID 91142794

IUPAC(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
SMILESCCC(CCc1cccc(O)c1O)NC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(C)CC
InChIInChI=1S/C27H35N3O4/c1-4-17(3)25(30-24(32)15-19-16-28-22-11-7-6-10-21(19)22)27(34)29-20(5-2)14-13-18-9-8-12-23(31)26(18)33/h6-12,16-17,20,25,28,31,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,32)/t17?,20?,25-/m0/s1
InChIKeyLJDSLIUQSCQJAH-ZPZJFZDTSA-N
MW465.59 g/mol
LogP4.18
Rot. Bonds11

About (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide

(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide (PubChem CID 91142794) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
PubChem CID91142794
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide
SMILESCCC(CCc1cccc(O)c1O)NC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(C)CC
InChIInChI=1S/C27H35N3O4/c1-4-17(3)25(30-24(32)15-19-16-28-22-11-7-6-10-21(19)22)27(34)29-20(5-2)14-13-18-9-8-12-23(31)26(18)33/h6-12,16-17,20,25,28,31,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,32)/t17?,20?,25-/m0/s1
InChIKeyLJDSLIUQSCQJAH-ZPZJFZDTSA-N
XLogP4.18
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]pentanamide
CID 57160966
tert-butyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]acetate
CID 58283861
S-sulfanyl (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanethioate
CID 147372892
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
(2S)-2-(benzylcarbamoylamino)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylpentanamide
CID 70001543
(2S,3S)-3-hydroxy-2-[[2-(1H-indol-3-yl)acetyl]amino]butanoate
CID 7678364
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235558
N-(1-ethoxypropan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 47903557
2-aminoethyl 2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethyl prop-2-enyl phosphate
CID 58841921
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18488635
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18488644
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide?
The IUPAC name of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide (CID 91142794) is (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide is CCC(CCc1cccc(O)c1O)NC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(C)CC.
What is the InChIKey of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide?
The InChIKey is LJDSLIUQSCQJAH-ZPZJFZDTSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-4-17(3)25(30-24(32)15-19-16-28-22-11-7-6-10-21(19)22)27(34)29-20(5-2)14-13-18-9-8-12-23(31)26(18)33/h6-12,16-17,20,25,28,31,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,32)/t17?,20?,25-/m0/s1.
What are the key properties of (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide?
(2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide has a molecular weight of 465.59 g/mol, XLogP of 4.18, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(2,3-dihydroxyphenyl)pentan-3-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 91142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).