(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide

C28H30N4O2S — CID 56671669

IUPAC(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=S)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H30N4O2S/c1-3-18(2)26(32-28(35)31-25-14-8-10-19-9-4-5-11-22(19)25)27(34)30-21(17-33)15-20-16-29-24-13-7-6-12-23(20)24/h4-14,16-18,21,26,29H,3,15H2,1-2H3,(H,30,34)(H2,31,32,35)/t18-,21-,26+/m1/s1
InChIKeyZDJKOPMEVPPKBM-OFUUFJSKSA-N
MW486.64 g/mol
LogP4.95
Rot. Bonds9

About (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide

(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide (PubChem CID 56671669) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide
PubChem CID56671669
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide
SMILESCC[C@@H](C)[C@H](NC(=S)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H30N4O2S/c1-3-18(2)26(32-28(35)31-25-14-8-10-19-9-4-5-11-22(19)25)27(34)30-21(17-33)15-20-16-29-24-13-7-6-12-23(20)24/h4-14,16-18,21,26,29H,3,15H2,1-2H3,(H,30,34)(H2,31,32,35)/t18-,21-,26+/m1/s1
InChIKeyZDJKOPMEVPPKBM-OFUUFJSKSA-N
XLogP4.95
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamoylamino)pentanamide
CID 100924806
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 54557379
N-[(2S,3S)-1-[[(2S)-1-(1H-indol-3-yl)-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
CID 56993892
2-amino-N-[1-[[1-[[1-[[1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 173062546
2-(dimethylamino)-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]acetamide
CID 122692537
2-aminooxy-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]acetamide
CID 89438792
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19946029
(2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide
CID 102461735
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 19945976
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18239516
2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 19945641
2-[[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19942241

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide?
The IUPAC name of (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide (CID 56671669) is (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide.
What is the SMILES notation for (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide?
The canonical SMILES for (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide is CC[C@@H](C)[C@H](NC(=S)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide?
The InChIKey is ZDJKOPMEVPPKBM-OFUUFJSKSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-3-18(2)26(32-28(35)31-25-14-8-10-19-9-4-5-11-22(19)25)27(34)30-21(17-33)15-20-16-29-24-13-7-6-12-23(20)24/h4-14,16-18,21,26,29H,3,15H2,1-2H3,(H,30,34)(H2,31,32,35)/t18-,21-,26+/m1/s1.
What are the key properties of (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide?
(2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide has a molecular weight of 486.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamothioylamino)pentanamide is sourced from PubChem (CID 56671669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).