N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide

C34H39N7O4S — CID 10122207

IUPACN-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide
SMILES[H]/N=C(/c1cccc(CC(NC(=O)CC)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)c2nccs2)c1)N1CCCCC1
InChIInChI=1S/C34H39N7O4S/c1-2-29(42)40-28(18-22-9-8-10-23(17-22)32(35)41-14-6-3-7-15-41)33(45)38-21-30(43)39-27(31(44)34-36-13-16-46-34)19-24-20-37-26-12-5-4-11-25(24)26/h4-5,8-13,16-17,20,27-28,35,37H,2-3,6-7,14-15,18-19,21H2,1H3,(H,38,45)(H,39,43)(H,40,42)/b35-32-
InChIKeyDDNFQFQSDCYREM-JCUPVDEDSA-N
MW641.80 g/mol
LogP3.60
Rot. Bonds13

About N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide

N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide (PubChem CID 10122207) has the molecular formula C34H39N7O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide.

Molecular Properties

Compound NameN-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide
PubChem CID10122207
Molecular FormulaC34H39N7O4S
Molecular Weight641.80 g/mol
Exact Mass641.28
IUPAC NameN-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide
SMILES[H]/N=C(/c1cccc(CC(NC(=O)CC)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)c2nccs2)c1)N1CCCCC1
InChIInChI=1S/C34H39N7O4S/c1-2-29(42)40-28(18-22-9-8-10-23(17-22)32(35)41-14-6-3-7-15-41)33(45)38-21-30(43)39-27(31(44)34-36-13-16-46-34)19-24-20-37-26-12-5-4-11-25(24)26/h4-5,8-13,16-17,20,27-28,35,37H,2-3,6-7,14-15,18-19,21H2,1H3,(H,38,45)(H,39,43)(H,40,42)/b35-32-
InChIKeyDDNFQFQSDCYREM-JCUPVDEDSA-N
XLogP3.60
TPSA160.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.80
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10122615
3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10232893
3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10145347
(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,3-thiazol-2-yl)propan-1-one
CID 142648564
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
(2S)-2-[[[[(1S)-5-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(3-carboxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-1-carboxypentyl]amino]-phosphanylidenemethyl]amino]pentanedioic acid
CID 176806516
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 15338224
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271
3-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10167627
3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10280070

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide?
The IUPAC name of N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide (CID 10122207) is N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide.
What is the SMILES notation for N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide?
The canonical SMILES for N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide is [H]/N=C(/c1cccc(CC(NC(=O)CC)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)c2nccs2)c1)N1CCCCC1.
What is the InChIKey of N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide?
The InChIKey is DDNFQFQSDCYREM-JCUPVDEDSA-N. The full InChI is InChI=1S/C34H39N7O4S/c1-2-29(42)40-28(18-22-9-8-10-23(17-22)32(35)41-14-6-3-7-15-41)33(45)38-21-30(43)39-27(31(44)34-36-13-16-46-34)19-24-20-37-26-12-5-4-11-25(24)26/h4-5,8-13,16-17,20,27-28,35,37H,2-3,6-7,14-15,18-19,21H2,1H3,(H,38,45)(H,39,43)(H,40,42)/b35-32-.
What are the key properties of N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide?
N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide has a molecular weight of 641.80 g/mol, XLogP of 3.60, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(1H-indol-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-2-oxoethyl]-3-[3-(piperidine-1-carboximidoyl)phenyl]-2-(propanoylamino)propanamide is sourced from PubChem (CID 10122207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).