(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide

C31H47N5O6S — CID 118796903

IUPAC(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCOCC1
InChIInChI=1S/C31H47N5O6S/c1-21(2)16-24(10-15-43(5,40)41)33-30(38)27(17-22(3)4)35-31(39)28(34-29(37)20-36-11-13-42-14-12-36)18-23-19-32-26-9-7-6-8-25(23)26/h6-10,15,19,21-22,24,27-28,32H,11-14,16-18,20H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/b15-10+/t24-,27+,28+/m1/s1
InChIKeyDKBAFRHAWTVKAD-ODGLJRBPSA-N
MW617.81 g/mol
LogP2.15
Rot. Bonds15

About (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide (PubChem CID 118796903) has the molecular formula C31H47N5O6S and a molecular weight of 617.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide
PubChem CID118796903
Molecular FormulaC31H47N5O6S
Molecular Weight617.81 g/mol
Exact Mass617.32
IUPAC Name(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide
SMILESCC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCOCC1
InChIInChI=1S/C31H47N5O6S/c1-21(2)16-24(10-15-43(5,40)41)33-30(38)27(17-22(3)4)35-31(39)28(34-29(37)20-36-11-13-42-14-12-36)18-23-19-32-26-9-7-6-8-25(23)26/h6-10,15,19,21-22,24,27-28,32H,11-14,16-18,20H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/b15-10+/t24-,27+,28+/m1/s1
InChIKeyDKBAFRHAWTVKAD-ODGLJRBPSA-N
XLogP2.15
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.81
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide (CID 118796903) is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide is CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCOCC1.
What is the InChIKey of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide?
The InChIKey is DKBAFRHAWTVKAD-ODGLJRBPSA-N. The full InChI is InChI=1S/C31H47N5O6S/c1-21(2)16-24(10-15-43(5,40)41)33-30(38)27(17-22(3)4)35-31(39)28(34-29(37)20-36-11-13-42-14-12-36)18-23-19-32-26-9-7-6-8-25(23)26/h6-10,15,19,21-22,24,27-28,32H,11-14,16-18,20H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/b15-10+/t24-,27+,28+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide?
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide has a molecular weight of 617.81 g/mol, XLogP of 2.15, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methyl-N-[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]pentanamide is sourced from PubChem (CID 118796903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).