(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

C29H30FN3O5S — CID 100658104

IUPAC(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C29H30FN3O5S/c1-2-3-17-31-28(35)25(18-21-9-5-4-6-10-21)32(19-22-13-15-23(30)16-14-22)27(34)20-33-29(36)24-11-7-8-12-26(24)39(33,37)38/h4-16,25H,2-3,17-20H2,1H3,(H,31,35)/t25-/m0/s1
InChIKeyUMGXHZARWJYUJA-VWLOTQADSA-N
MW551.64 g/mol
LogP3.53
Rot. Bonds11

About (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100658104) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID100658104
Molecular FormulaC29H30FN3O5S
Molecular Weight551.64 g/mol
Exact Mass551.19
IUPAC Name(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C29H30FN3O5S/c1-2-3-17-31-28(35)25(18-21-9-5-4-6-10-21)32(19-22-13-15-23(30)16-14-22)27(34)20-33-29(36)24-11-7-8-12-26(24)39(33,37)38/h4-16,25H,2-3,17-20H2,1H3,(H,31,35)/t25-/m0/s1
InChIKeyUMGXHZARWJYUJA-VWLOTQADSA-N
XLogP3.53
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620604
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667961
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635335
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584639
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100617932
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132630352
(2R)-2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butylpropanamide
CID 100576076
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
(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100590534
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132736227
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133262756

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 100658104) is (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is UMGXHZARWJYUJA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-2-3-17-31-28(35)25(18-21-9-5-4-6-10-21)32(19-22-13-15-23(30)16-14-22)27(34)20-33-29(36)24-11-7-8-12-26(24)39(33,37)38/h4-16,25H,2-3,17-20H2,1H3,(H,31,35)/t25-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 551.64 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100658104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).