N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C25H31N3O5S — CID 100522065

IUPACN-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H31N3O5S/c1-4-18(2)26-24(30)19(3)27(17-20-11-6-5-7-12-20)23(29)15-10-16-28-25(31)21-13-8-9-14-22(21)34(28,32)33/h5-9,11-14,18-19H,4,10,15-17H2,1-3H3,(H,26,30)/t18-,19-/m1/s1
InChIKeyVHBMHJWXNHDJNO-RTBURBONSA-N
MW485.61 g/mol
LogP2.94
Rot. Bonds10

About N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 100522065) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID100522065
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C25H31N3O5S/c1-4-18(2)26-24(30)19(3)27(17-20-11-6-5-7-12-20)23(29)15-10-16-28-25(31)21-13-8-9-14-22(21)34(28,32)33/h5-9,11-14,18-19H,4,10,15-17H2,1-3H3,(H,26,30)/t18-,19-/m1/s1
InChIKeyVHBMHJWXNHDJNO-RTBURBONSA-N
XLogP2.94
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide 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

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100573966
N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100646044
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100607375
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
CID 100565529
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
CID 100565500
N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100668399
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133228362
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100719861
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
CID 132736222
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100571536
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100562682
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100571554

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 100522065) is N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is VHBMHJWXNHDJNO-RTBURBONSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-4-18(2)26-24(30)19(3)27(17-20-11-6-5-7-12-20)23(29)15-10-16-28-25(31)21-13-8-9-14-22(21)34(28,32)33/h5-9,11-14,18-19H,4,10,15-17H2,1-3H3,(H,26,30)/t18-,19-/m1/s1.
What are the key properties of N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 485.61 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 100522065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).