(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

C27H33F3N4O5S — CID 67583319

IUPAC(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N(NC=O)[C@@H](Cc1ccc(-c2cc(NC3=NCCCCC3)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C27H33F3N4O5S/c1-2-3-13-40(38,39)34(32-18-35)24(26(36)37)14-19-8-10-20(11-9-19)21-15-22(27(28,29)30)17-23(16-21)33-25-7-5-4-6-12-31-25/h8-11,15-18,24H,2-7,12-14H2,1H3,(H,31,33)(H,32,35)(H,36,37)/t24-/m0/s1
InChIKeyNWCDIHCHLDBYKA-DEOSSOPVSA-N
MW582.65 g/mol
LogP4.85
Rot. Bonds12

About (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid

(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 67583319) has the molecular formula C27H33F3N4O5S and a molecular weight of 582.65 g/mol. Its IUPAC name is (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID67583319
Molecular FormulaC27H33F3N4O5S
Molecular Weight582.65 g/mol
Exact Mass582.21
IUPAC Name(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N(NC=O)[C@@H](Cc1ccc(-c2cc(NC3=NCCCCC3)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C27H33F3N4O5S/c1-2-3-13-40(38,39)34(32-18-35)24(26(36)37)14-19-8-10-20(11-9-19)21-15-22(27(28,29)30)17-23(16-21)33-25-7-5-4-6-12-31-25/h8-11,15-18,24H,2-7,12-14H2,1H3,(H,31,33)(H,32,35)(H,36,37)/t24-/m0/s1
InChIKeyNWCDIHCHLDBYKA-DEOSSOPVSA-N
XLogP4.85
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid
CID 10071844
(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071459
N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
CID 22775272
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
N-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)phenyl]acetamide
CID 79508536
N-(4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21177472
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
N-(3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 7059356
[(2R)-1-oxo-1-piperidin-1-yl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]carbamic acid
CID 146224363
N-[3-(2,6-dimethyl-4-pyridinyl)-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 178014246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 67583319) is (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is CCCCS(=O)(=O)N(NC=O)[C@@H](Cc1ccc(-c2cc(NC3=NCCCCC3)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is NWCDIHCHLDBYKA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33F3N4O5S/c1-2-3-13-40(38,39)34(32-18-35)24(26(36)37)14-19-8-10-20(11-9-19)21-15-22(27(28,29)30)17-23(16-21)33-25-7-5-4-6-12-31-25/h8-11,15-18,24H,2-7,12-14H2,1H3,(H,31,33)(H,32,35)(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid?
(2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 582.65 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butylsulfonyl(formamido)amino]-3-[4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)-5-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67583319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).